data_2MX # _chem_comp.id 2MX _chem_comp.name ;(2S,2'S)-5,5'-(nonane-1,9-diyldiimino)bis(2-{[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]amino}-5-oxopentanoic acid) (non-preferred name) ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C49 H62 N18 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-02 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 1031.132 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2MX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3OCH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 2MX C C C 0 1 N N N 30.221 7.355 5.656 -11.205 -5.258 2.444 C 2MX 1 2MX N N N 0 1 N N N 28.757 9.212 5.329 -10.717 -3.528 0.814 N 2MX 2 2MX O O O 0 1 N N N 30.275 7.781 6.840 -10.903 -6.300 3.236 O 2MX 3 2MX N1 N1 N 0 1 Y N N 29.552 15.397 10.372 -17.774 2.991 0.514 N1 2MX 4 2MX C2 C2 C 0 1 Y N N 30.099 15.266 11.566 -18.901 3.413 -0.023 C2 2MX 5 2MX N2 N2 N 0 1 N N N 31.339 15.753 11.744 -19.963 3.687 0.817 N2 2MX 6 2MX N3 N3 N 0 1 Y N N 29.465 14.666 12.545 -19.069 3.591 -1.330 N3 2MX 7 2MX C4 C4 C 0 1 Y N N 28.233 14.091 12.346 -18.090 3.346 -2.189 C4 2MX 8 2MX N4 N4 N 0 1 N N N 27.697 13.455 13.325 -18.267 3.531 -3.543 N4 2MX 9 2MX N5 N5 N 0 1 Y N N 26.422 13.642 10.919 -15.774 2.602 -2.432 N5 2MX 10 2MX C6 C6 C 0 1 Y N N 25.878 13.782 9.697 -14.649 2.181 -1.893 C6 2MX 11 2MX C7 C7 C 0 1 Y N N 26.510 14.497 8.698 -14.541 2.016 -0.512 C7 2MX 12 2MX N8 N8 N 0 1 Y N N 27.722 15.042 8.921 -15.559 2.279 0.279 N8 2MX 13 2MX C9 C9 C 0 1 N N N 24.513 13.120 9.495 -13.468 1.872 -2.776 C9 2MX 14 2MX CA CA C 0 1 N N S 29.659 8.303 4.622 -10.140 -4.638 1.577 CA 2MX 15 2MX CB CB C 0 1 N N N 30.829 9.050 4.046 -9.005 -4.115 2.460 CB 2MX 16 2MX CD CD C 0 1 N N N 30.918 9.874 1.805 -6.750 -3.082 2.444 CD 2MX 17 2MX CG CG C 0 1 N N N 30.240 10.057 3.098 -7.869 -3.598 1.575 CG 2MX 18 2MX N10 N10 N 0 1 N N N 24.309 12.855 8.004 -13.580 0.501 -3.280 N10 2MX 19 2MX C4A C4A C 0 1 Y N N 27.619 14.242 11.155 -16.813 2.874 -1.650 C4A 2MX 20 2MX C8A C8A C 0 1 Y N N 28.280 14.910 10.161 -16.708 2.709 -0.246 C8A 2MX 21 2MX CAA CAA C 0 1 N N N 23.204 13.620 7.369 -14.279 0.238 -4.540 CAA 2MX 22 2MX CAB CAB C 0 1 N N N 29.885 20.812 -8.860 14.258 -0.275 -4.529 CAB 2MX 23 2MX NAD NAD N 0 1 N N N 21.102 22.217 -12.206 20.005 -3.670 0.801 NAD 2MX 24 2MX NAF NAF N 0 1 N N N 25.208 22.796 -14.431 18.268 -3.540 -3.544 NAF 2MX 25 2MX OAH OAH O 0 1 N N N 26.160 10.546 -8.245 6.837 3.145 3.640 OAH 2MX 26 2MX OAJ OAJ O 0 1 N N N 25.936 11.613 -12.452 10.889 6.317 3.207 OAJ 2MX 27 2MX OAK OAK O 0 1 N N N 27.217 9.397 3.659 -11.434 -4.905 -0.774 OAK 2MX 28 2MX OAL OAL O 0 1 N N N 28.274 14.002 -8.925 11.425 4.896 -0.792 OAL 2MX 29 2MX OAN OAN O 0 1 N N N 25.646 13.831 -12.687 12.317 4.831 2.410 OAN 2MX 30 2MX CAO CAO C 0 1 Y N N 27.066 10.595 7.122 -11.825 -1.342 -0.640 CAO 2MX 31 2MX CAP CAP C 0 1 Y N N 25.725 11.184 5.130 -12.579 -2.897 -2.333 CAP 2MX 32 2MX CAQ CAQ C 0 1 Y N N 27.584 17.000 -10.842 12.572 2.877 -2.336 CAQ 2MX 33 2MX CAR CAR C 0 1 Y N N 28.793 16.840 -8.713 11.817 1.333 -0.632 CAR 2MX 34 2MX CAS CAS C 0 1 Y N N 26.169 11.355 7.874 -12.368 -0.301 -1.359 CAS 2MX 35 2MX CAT CAT C 0 1 Y N N 24.893 11.997 5.914 -13.130 -1.854 -3.041 CAT 2MX 36 2MX CAU CAU C 0 1 Y N N 27.929 18.358 -10.908 13.119 1.828 -3.039 CAU 2MX 37 2MX CAV CAV C 0 1 Y N N 29.125 18.202 -8.781 12.370 0.289 -1.338 CAV 2MX 38 2MX CAX CAX C 0 1 Y N N 26.297 21.097 -9.753 14.568 -2.013 -0.487 CAX 2MX 39 2MX CAY CAY C 0 1 N N N 28.440 7.058 -3.756 -0.007 0.007 2.720 CAY 2MX 40 2MX CAZ CAZ C 0 1 N N N 28.561 6.956 -2.210 -1.142 -0.516 1.838 CAZ 2MX 41 2MX CBA CBA C 0 1 N N N 28.029 8.472 -4.242 1.130 0.524 1.836 CBA 2MX 42 2MX CBB CBB C 0 1 N N N 30.005 6.578 -1.775 -2.279 -1.033 2.722 CBB 2MX 43 2MX CBC CBC C 0 1 N N N 29.057 9.115 -5.228 2.265 1.048 2.718 CBC 2MX 44 2MX CBD CBD C 0 1 N N N 30.266 6.758 -0.262 -3.414 -1.556 1.840 CBD 2MX 45 2MX CBE CBE C 0 1 N N N 28.435 10.033 -6.316 3.401 1.565 1.834 CBE 2MX 46 2MX CBF CBF C 0 1 N N N 31.147 7.984 0.045 -4.550 -2.073 2.724 CBF 2MX 47 2MX CBG CBG C 0 1 N N N 27.904 11.372 -5.792 4.536 2.088 2.716 CBG 2MX 48 2MX CBI CBI C 0 1 N N N 25.071 12.678 -8.172 7.856 3.604 1.561 CBI 2MX 49 2MX CBK CBK C 0 1 N N N 24.925 12.785 -9.714 8.991 4.127 2.443 CBK 2MX 50 2MX CBM CBM C 0 1 N N N 28.558 21.248 -10.924 13.471 -1.894 -2.740 CBM 2MX 51 2MX NBO NBO N 0 1 Y N N 24.950 21.205 -9.886 15.594 -2.270 0.297 NBO 2MX 52 2MX NBQ NBQ N 0 1 Y N N 23.187 22.494 -13.245 19.091 -3.587 -1.338 NBQ 2MX 53 2MX NBS NBS N 0 1 Y N N 23.033 21.746 -11.024 17.812 -2.977 0.515 NBS 2MX 54 2MX NBU NBU N 0 1 Y N N 26.523 21.864 -12.031 15.782 -2.614 -2.414 NBU 2MX 55 2MX NBW NBW N 0 1 N N N 26.851 12.046 -6.638 5.624 2.583 1.869 NBW 2MX 56 2MX NBY NBY N 0 1 N N N 26.563 14.441 -10.350 10.706 3.529 0.805 NBY 2MX 57 2MX CCA CCA C 0 1 N N N 26.087 11.629 -7.676 6.737 3.095 2.432 CCA 2MX 58 2MX CCC CCC C 0 1 N N N 25.905 12.796 -11.968 11.192 5.271 2.423 CCC 2MX 59 2MX CCD CCD C 0 1 N N N 27.627 9.656 4.802 -11.346 -3.768 -0.353 CCD 2MX 60 2MX CCE CCE C 0 1 N N N 27.657 14.787 -9.663 11.336 3.761 -0.364 CCE 2MX 61 2MX CCG CCG C 0 1 Y N N 22.454 22.168 -12.176 18.934 -3.402 -0.030 CCG 2MX 62 2MX CCI CCI C 0 1 Y N N 24.552 22.438 -13.304 18.103 -3.348 -2.189 CCI 2MX 63 2MX CCK CCK C 0 1 Y N N 27.076 21.365 -10.867 14.662 -2.190 -1.867 CCK 2MX 64 2MX CCL CCL C 0 1 Y N N 26.777 10.490 5.738 -11.927 -2.650 -1.121 CCL 2MX 65 2MX CCM CCM C 0 1 Y N N 28.001 16.256 -9.728 11.918 2.638 -1.123 CCM 2MX 66 2MX CCN CCN C 0 1 Y N N 25.142 12.096 7.279 -13.022 -0.552 -2.562 CCN 2MX 67 2MX CCO CCO C 0 1 Y N N 28.695 18.947 -9.890 13.021 0.530 -2.545 CCO 2MX 68 2MX CCQ CCQ C 0 1 Y N N 24.399 21.675 -11.017 16.739 -2.702 -0.237 CCQ 2MX 69 2MX CCS CCS C 0 1 Y N N 25.167 21.985 -12.118 16.831 -2.875 -1.641 CCS 2MX 70 2MX CCU CCU C 0 1 N N S 26.204 13.008 -10.445 10.128 4.644 1.559 CCU 2MX 71 2MX NCW NCW N 0 1 N N N 29.040 20.253 -9.920 13.573 -0.527 -3.259 NCW 2MX 72 2MX OE1 OE1 O 0 1 N N N 31.646 10.803 1.415 -6.852 -3.124 3.652 OE1 2MX 73 2MX NE2 NE2 N 0 1 N N N 30.654 8.629 1.297 -5.637 -2.574 1.879 NE2 2MX 74 2MX OXT OXT O 0 1 N N N 30.664 6.253 5.205 -12.332 -4.822 2.423 OXT 2MX 75 2MX HN HN H 0 1 N N N 29.005 9.511 6.251 -10.646 -2.621 1.150 HN 2MX 76 2MX HO HO H 0 1 N N N 30.713 7.140 7.388 -11.620 -6.664 3.774 HO 2MX 77 2MX HN2 HN2 H 0 1 N N N 31.664 16.160 10.890 -19.868 3.567 1.774 HN2 2MX 78 2MX HN2A HN2A H 0 0 N N N 31.323 16.450 12.460 -20.805 4.000 0.448 HN2A 2MX 79 2MX HN4 HN4 H 0 1 N N N 28.306 13.488 14.118 -19.120 3.845 -3.882 HN4 2MX 80 2MX HN4A HN4A H 0 0 N N N 26.822 13.879 13.559 -17.539 3.347 -4.157 HN4A 2MX 81 2MX H7 H7 H 0 1 N N N 26.032 14.619 7.737 -13.610 1.669 -0.088 H7 2MX 82 2MX H9 H9 H 0 1 N N N 24.476 12.170 10.049 -13.450 2.567 -3.616 H9 2MX 83 2MX H9A H9A H 0 1 N N N 23.720 13.786 9.865 -12.548 1.974 -2.201 H9A 2MX 84 2MX HA HA H 0 1 N N N 29.109 7.797 3.814 -9.750 -5.387 0.889 HA 2MX 85 2MX HB HB H 0 1 N N N 31.402 9.551 4.841 -9.376 -3.303 3.086 HB 2MX 86 2MX HBA HBA H 0 1 N N N 31.506 8.365 3.516 -8.635 -4.922 3.092 HBA 2MX 87 2MX HG HG H 0 1 N N N 30.403 11.078 3.474 -7.497 -4.409 0.949 HG 2MX 88 2MX HGA HGA H 0 1 N N N 29.158 9.892 2.989 -8.239 -2.790 0.943 HGA 2MX 89 2MX HAA HAA H 0 1 N N N 23.142 13.358 6.302 -13.571 0.289 -5.366 HAA 2MX 90 2MX HAAA HAAA H 0 0 N N N 22.254 13.370 7.864 -14.727 -0.755 -4.506 HAAA 2MX 91 2MX HAAB HAAB H 0 0 N N N 23.399 14.698 7.471 -15.061 0.984 -4.684 HAAB 2MX 92 2MX HAB HAB H 0 1 N N N 30.190 20.010 -8.172 13.540 -0.337 -5.347 HAB 2MX 93 2MX HABA HABA H 0 0 N N N 30.779 21.271 -9.308 14.703 0.719 -4.510 HABA 2MX 94 2MX HABB HABB H 0 0 N N N 29.320 21.575 -8.305 15.040 -1.021 -4.674 HABB 2MX 95 2MX HNAD HNAD H 0 0 N N N 20.799 22.519 -13.110 20.843 -3.984 0.426 HNAD 2MX 96 2MX HNAA HNAA H 0 0 N N N 20.731 21.308 -12.017 19.919 -3.544 1.759 HNAA 2MX 97 2MX HNAF HNAF H 0 0 N N N 24.547 23.077 -15.127 19.118 -3.855 -3.889 HNAF 2MX 98 2MX HNAB HNAB H 0 0 N N N 25.824 23.557 -14.230 17.534 -3.361 -4.152 HNAB 2MX 99 2MX HOAJ HOAJ H 0 0 N N N 25.744 11.646 -13.382 11.604 6.686 3.744 HOAJ 2MX 100 2MX HAO HAO H 0 1 N N N 27.926 10.117 7.566 -11.318 -1.147 0.294 HAO 2MX 101 2MX HAP HAP H 0 1 N N N 25.555 11.095 4.067 -12.659 -3.907 -2.707 HAP 2MX 102 2MX HAQ HAQ H 0 1 N N N 27.010 16.537 -11.631 12.652 3.884 -2.717 HAQ 2MX 103 2MX HAR HAR H 0 1 N N N 29.142 16.239 -7.886 11.312 1.146 0.304 HAR 2MX 104 2MX HAS HAS H 0 1 N N N 26.271 11.372 8.949 -12.286 0.710 -0.989 HAS 2MX 105 2MX HAT HAT H 0 1 N N N 24.073 12.537 5.465 -13.634 -2.044 -3.977 HAT 2MX 106 2MX HAU HAU H 0 1 N N N 27.603 18.954 -11.748 13.624 2.012 -3.976 HAU 2MX 107 2MX HAV HAV H 0 1 N N N 29.700 18.668 -7.995 12.300 -0.718 -0.955 HAV 2MX 108 2MX HAX HAX H 0 1 N N N 26.745 20.812 -8.812 13.642 -1.664 -0.056 HAX 2MX 109 2MX HAY HAY H 0 1 N N N 29.418 6.813 -4.196 -0.378 0.818 3.346 HAY 2MX 110 2MX HAYA HAYA H 0 0 N N N 27.674 6.342 -4.090 0.363 -0.800 3.352 HAYA 2MX 111 2MX HAZ HAZ H 0 1 N N N 28.301 7.930 -1.769 -1.512 0.291 1.205 HAZ 2MX 112 2MX HAZA HAZA H 0 0 N N N 27.868 6.181 -1.851 -0.771 -1.327 1.211 HAZA 2MX 113 2MX HBAA HBAA H 0 0 N N N 27.063 8.389 -4.761 1.500 -0.287 1.209 HBAA 2MX 114 2MX HBAB HBAB H 0 0 N N N 27.944 9.126 -3.361 0.759 1.331 1.203 HBAB 2MX 115 2MX HBB HBB H 0 1 N N N 30.171 5.520 -2.027 -1.908 -1.840 3.354 HBB 2MX 116 2MX HBBA HBBA H 0 0 N N N 30.707 7.225 -2.322 -2.649 -0.222 3.348 HBBA 2MX 117 2MX HBC HBC H 0 1 N N N 29.753 9.725 -4.634 1.894 1.859 3.344 HBC 2MX 118 2MX HBCA HBCA H 0 0 N N N 29.584 8.297 -5.742 2.635 0.241 3.350 HBCA 2MX 119 2MX HBD HBD H 0 1 N N N 29.299 6.889 0.245 -3.784 -0.749 1.207 HBD 2MX 120 2MX HBDA HBDA H 0 0 N N N 30.778 5.859 0.112 -3.043 -2.368 1.214 HBDA 2MX 121 2MX HBE HBE H 0 1 N N N 29.215 10.249 -7.061 3.772 0.753 1.207 HBE 2MX 122 2MX HBEA HBEA H 0 0 N N N 27.592 9.492 -6.771 3.031 2.372 1.201 HBEA 2MX 123 2MX HBF HBF H 0 1 N N N 32.192 7.666 0.178 -4.180 -2.880 3.356 HBF 2MX 124 2MX HBFA HBFA H 0 0 N N N 31.090 8.700 -0.788 -4.921 -1.262 3.350 HBFA 2MX 125 2MX HBG HBG H 0 1 N N N 27.459 11.184 -4.804 4.165 2.899 3.342 HBG 2MX 126 2MX HBI HBI H 0 1 N N N 24.087 12.405 -7.764 7.486 4.411 0.929 HBI 2MX 127 2MX HBIA HBIA H 0 0 N N N 25.400 13.660 -7.801 8.227 2.793 0.935 HBIA 2MX 128 2MX HBK HBK H 0 1 N N N 24.491 11.842 -10.077 8.620 4.938 3.070 HBK 2MX 129 2MX HBKA HBKA H 0 0 N N N 24.262 13.635 -9.930 9.362 3.320 3.076 HBKA 2MX 130 2MX HBM HBM H 0 1 N N N 28.856 20.919 -11.930 13.446 -2.597 -3.572 HBM 2MX 131 2MX HBMA HBMA H 0 0 N N N 29.006 22.228 -10.705 12.557 -1.992 -2.154 HBMA 2MX 132 2MX HNBY HNBY H 0 0 N N N 25.998 15.138 -10.792 10.635 2.624 1.146 HNBY 2MX 133 2MX HCU HCU H 0 1 N N N 26.985 12.347 -10.041 9.738 5.389 0.865 HCU 2MX 134 2MX HNE2 HNE2 H 0 0 N N N 30.037 8.068 1.849 -5.556 -2.541 0.913 HNE2 2MX 135 2MX H61 H61 H 0 1 N N N 28.760 12.060 -5.725 4.906 1.281 3.348 H61 2MX 136 2MX H62 H62 H 0 1 N N N 26.683 12.997 -6.379 5.544 2.543 0.903 H62 2MX 137 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 2MX C O SING N N 1 2MX N HN SING N N 2 2MX O HO SING N N 3 2MX N1 C2 SING Y N 4 2MX C2 N2 SING N N 5 2MX C2 N3 DOUB Y N 6 2MX N2 HN2 SING N N 7 2MX N2 HN2A SING N N 8 2MX C4 N3 SING Y N 9 2MX C4 N4 SING N N 10 2MX N4 HN4 SING N N 11 2MX N4 HN4A SING N N 12 2MX N5 C4A SING Y N 13 2MX C6 N5 DOUB Y N 14 2MX C7 C6 SING Y N 15 2MX C7 N8 DOUB Y N 16 2MX C7 H7 SING N N 17 2MX N8 C8A SING Y N 18 2MX C9 C6 SING N N 19 2MX C9 H9 SING N N 20 2MX C9 H9A SING N N 21 2MX CA C SING N N 22 2MX CA N SING N N 23 2MX CA HA SING N N 24 2MX CB CA SING N N 25 2MX CB HB SING N N 26 2MX CB HBA SING N N 27 2MX CD CG SING N N 28 2MX CG CB SING N N 29 2MX CG HG SING N N 30 2MX CG HGA SING N N 31 2MX N10 C9 SING N N 32 2MX C4A C4 DOUB Y N 33 2MX C8A N1 DOUB Y N 34 2MX C8A C4A SING Y N 35 2MX CAA N10 SING N N 36 2MX CAA HAA SING N N 37 2MX CAA HAAA SING N N 38 2MX CAA HAAB SING N N 39 2MX CAB HAB SING N N 40 2MX CAB HABA SING N N 41 2MX CAB HABB SING N N 42 2MX NAD CCG SING N N 43 2MX NAD HNAD SING N N 44 2MX NAD HNAA SING N N 45 2MX NAF CCI SING N N 46 2MX NAF HNAF SING N N 47 2MX NAF HNAB SING N N 48 2MX OAH CCA DOUB N N 49 2MX OAJ CCC SING N N 50 2MX OAJ HOAJ SING N N 51 2MX OAK CCD DOUB N N 52 2MX OAN CCC DOUB N N 53 2MX CAO CAS SING Y N 54 2MX CAO HAO SING N N 55 2MX CAP CCL SING Y N 56 2MX CAP CAT DOUB Y N 57 2MX CAP HAP SING N N 58 2MX CAQ CCM SING Y N 59 2MX CAQ HAQ SING N N 60 2MX CAR HAR SING N N 61 2MX CAS HAS SING N N 62 2MX CAT CCN SING Y N 63 2MX CAT HAT SING N N 64 2MX CAU CAQ DOUB Y N 65 2MX CAU CCO SING Y N 66 2MX CAU HAU SING N N 67 2MX CAV CAR SING Y N 68 2MX CAV HAV SING N N 69 2MX CAX HAX SING N N 70 2MX CAY CAZ SING N N 71 2MX CAY HAY SING N N 72 2MX CAY HAYA SING N N 73 2MX CAZ CBB SING N N 74 2MX CAZ HAZ SING N N 75 2MX CAZ HAZA SING N N 76 2MX CBA CAY SING N N 77 2MX CBA HBAA SING N N 78 2MX CBA HBAB SING N N 79 2MX CBB CBD SING N N 80 2MX CBB HBB SING N N 81 2MX CBB HBBA SING N N 82 2MX CBC CBA SING N N 83 2MX CBC HBC SING N N 84 2MX CBC HBCA SING N N 85 2MX CBD CBF SING N N 86 2MX CBD HBD SING N N 87 2MX CBD HBDA SING N N 88 2MX CBE CBC SING N N 89 2MX CBE CBG SING N N 90 2MX CBE HBE SING N N 91 2MX CBE HBEA SING N N 92 2MX CBF NE2 SING N N 93 2MX CBF HBF SING N N 94 2MX CBF HBFA SING N N 95 2MX CBG HBG SING N N 96 2MX CBI CCA SING N N 97 2MX CBI HBI SING N N 98 2MX CBI HBIA SING N N 99 2MX CBK CBI SING N N 100 2MX CBK HBK SING N N 101 2MX CBK HBKA SING N N 102 2MX CBM CCK SING N N 103 2MX CBM NCW SING N N 104 2MX CBM HBM SING N N 105 2MX CBM HBMA SING N N 106 2MX NBO CAX SING Y N 107 2MX NBQ CCG SING Y N 108 2MX NBS CCQ SING Y N 109 2MX NBU CCK SING Y N 110 2MX NBW CBG SING N N 111 2MX NBY CCE SING N N 112 2MX NBY HNBY SING N N 113 2MX CCA NBW SING N N 114 2MX CCC CCU SING N N 115 2MX CCD N SING N N 116 2MX CCD CCL SING N N 117 2MX CCE OAL DOUB N N 118 2MX CCG NBS DOUB Y N 119 2MX CCI NBQ DOUB Y N 120 2MX CCI CCS SING Y N 121 2MX CCK CAX DOUB Y N 122 2MX CCL CAO DOUB Y N 123 2MX CCM CAR DOUB Y N 124 2MX CCM CCE SING N N 125 2MX CCN N10 SING N N 126 2MX CCN CAS DOUB Y N 127 2MX CCO CAV DOUB Y N 128 2MX CCQ NBO DOUB Y N 129 2MX CCS NBU DOUB Y N 130 2MX CCS CCQ SING Y N 131 2MX CCU CBK SING N N 132 2MX CCU NBY SING N N 133 2MX CCU HCU SING N N 134 2MX NCW CAB SING N N 135 2MX NCW CCO SING N N 136 2MX OE1 CD DOUB N N 137 2MX NE2 CD SING N N 138 2MX NE2 HNE2 SING N N 139 2MX OXT C DOUB N N 140 2MX CBG H61 SING N N 141 2MX NBW H62 SING N N 142 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 2MX SMILES ACDLabs 12.01 "O=C(O)C(NC(=O)c3ccc(N(Cc1nc2c(nc1)nc(nc2N)N)C)cc3)CCC(=O)NCCCCCCCCCNC(=O)CCC(C(=O)O)NC(=O)c4ccc(cc4)N(C)Cc5nc6c(nc5)nc(nc6N)N" 2MX SMILES_CANONICAL CACTVS 3.370 "CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)NCCCCCCCCCNC(=O)CC[C@H](NC(=O)c4ccc(cc4)N(C)Cc5cnc6nc(N)nc(N)c6n5)C(O)=O)C(O)=O" 2MX SMILES CACTVS 3.370 "CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(=O)NCCCCCCCCCNC(=O)CC[CH](NC(=O)c4ccc(cc4)N(C)Cc5cnc6nc(N)nc(N)c6n5)C(O)=O)C(O)=O" 2MX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)NCCCCCCCCCNC(=O)CC[C@@H](C(=O)O)NC(=O)c4ccc(cc4)N(C)Cc5cnc6c(n5)c(nc(n6)N)N)C(=O)O" 2MX SMILES "OpenEye OEToolkits" 1.7.0 "CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)NCCCCCCCCCNC(=O)CCC(C(=O)O)NC(=O)c4ccc(cc4)N(C)Cc5cnc6c(n5)c(nc(n6)N)N)C(=O)O" 2MX InChI InChI 1.03 ;InChI=1S/C49H62N18O8/c1-66(26-30-24-56-42-38(58-30)40(50)62-48(52)64-42)32-14-10-28(11-15-32)44(70)60-34(46(72)73)18-20-36(68)54-22-8-6-4-3-5-7-9-23-55-37(69)21-19-35(47(74)75)61-45(71)29-12-16-33(17-13-29)67(2)27-31-25-57-43-39(59-31)41(51)63-49(53)65-43/h10-17,24-25,34-35H,3-9,18-23,26-27H2,1-2H3,(H,54,68)(H,55,69)(H,60,70)(H,61,71)(H,72,73)(H,74,75)(H4,50,52,56,62,64)(H4,51,53,57,63,65)/t34-,35-/m0/s1 ; 2MX InChIKey InChI 1.03 FRPAIDUZEKEEIT-PXLJZGITSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 2MX "SYSTEMATIC NAME" ACDLabs 12.01 ;(2S,2'S)-5,5'-(nonane-1,9-diyldiimino)bis{2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)amino]-5-oxopentanoic acid} (non-preferred name) ; 2MX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]-5-[9-[[(4S)-4-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]-5-hydroxy-5-oxo-pentanoyl]amino]nonylamino]-5-oxo-pentanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2MX "Create component" 2010-09-02 RCSB 2MX "Modify aromatic_flag" 2011-06-04 RCSB 2MX "Modify descriptor" 2011-06-04 RCSB #