data_DKT # _chem_comp.id DKT _chem_comp.name "4-[2-(3-BENZYLOXYCARBONYLAMINO-4-CYCLOHEXYL-1-HYDROXY-2-OXO-BUTYLAMINO)-5-GUANIDINO-PENTANOYLAMINO]-4-(1-CARBOXY-2-CYCLOHEXYL-ETHYLCARBAMOYL)-BUTYRIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H57 N7 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-11-15 _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 771.900 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DKT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1N6F _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 DKT N N N 0 1 N N N -29.021 -18.928 -20.686 -0.440 -1.076 5.379 N DKT 1 DKT CC1 CC1 C 0 1 N N N -29.704 -19.464 -19.694 -0.113 -0.446 6.524 CC1 DKT 2 DKT OC2 OC2 O 0 1 N N N -30.068 -18.683 -18.677 0.627 -1.079 7.453 OC2 DKT 3 DKT CC2 CC2 C 0 1 N N N -30.816 -17.634 -18.377 0.980 -0.400 8.687 CC2 DKT 4 DKT CC3 CC3 C 0 1 Y N N -32.070 -17.003 -18.989 1.805 -1.320 9.549 CC3 DKT 5 DKT C2 C2 C 0 1 Y N N -33.301 -17.941 -18.951 3.183 -1.327 9.430 C2 DKT 6 DKT C3 C3 C 0 1 Y N N -34.684 -17.423 -19.417 3.940 -2.171 10.221 C3 DKT 7 DKT C1 C1 C 0 1 Y N N -34.833 -15.967 -19.921 3.320 -3.008 11.130 C1 DKT 8 DKT C4 C4 C 0 1 Y N N -33.603 -15.031 -19.959 1.943 -3.000 11.249 C4 DKT 9 DKT C5 C5 C 0 1 Y N N -32.218 -15.550 -19.493 1.186 -2.153 10.462 C5 DKT 10 DKT O12 O12 O 0 1 N N N -30.018 -20.623 -19.815 -0.487 0.693 6.719 O12 DKT 11 DKT CA1 CA1 C 0 1 N N R -28.473 -19.258 -21.841 -1.149 -0.352 4.321 CA1 DKT 12 DKT CB1 CB1 C 0 1 N N N -29.153 -18.726 -23.059 -2.654 -0.586 4.464 CB1 DKT 13 DKT CG1 CG1 C 0 1 N N N -30.452 -18.279 -23.547 -3.405 0.303 3.471 CG1 DKT 14 DKT CD1 CD1 C 0 1 N N N -31.288 -18.694 -24.622 -4.895 -0.044 3.500 CD1 DKT 15 DKT CD2 CD2 C 0 1 N N N -30.975 -17.390 -22.567 -3.216 1.771 3.857 CD2 DKT 16 DKT CE1 CE1 C 0 1 N N N -32.622 -18.229 -24.727 -5.646 0.845 2.507 CE1 DKT 17 DKT CE2 CE2 C 0 1 N N N -32.316 -16.922 -22.666 -3.967 2.660 2.864 CE2 DKT 18 DKT CZ1 CZ1 C 0 1 N N N -33.137 -17.341 -23.744 -5.457 2.313 2.894 CZ1 DKT 19 DKT C6 C6 C 0 1 N N N -26.365 -20.604 -21.247 -0.715 0.059 1.794 C6 DKT 20 DKT O O O 0 1 N N N -25.548 -19.732 -21.223 -1.147 1.187 1.907 O DKT 21 DKT C7 C7 C 0 1 N N N -27.379 -20.208 -22.305 -0.689 -0.850 2.975 C7 DKT 22 DKT O1 O1 O 0 1 N N N -26.558 -19.769 -23.076 -0.298 -1.987 2.853 O1 DKT 23 DKT N1 N1 N 0 1 N N N -26.627 -21.530 -20.317 -0.259 -0.371 0.602 N1 DKT 24 DKT CA2 CA2 C 0 1 N N S -26.283 -21.861 -19.078 -0.285 0.522 -0.558 CA2 DKT 25 DKT CB2 CB2 C 0 1 N N N -26.979 -21.858 -17.670 1.027 1.305 -0.627 CB2 DKT 26 DKT CG2 CG2 C 0 1 N N N -26.506 -20.716 -16.769 1.196 2.131 0.648 CG2 DKT 27 DKT CD3 CD3 C 0 1 N N N -27.520 -20.452 -15.681 2.508 2.914 0.579 CD3 DKT 28 DKT NE3 NE3 N 0 1 N N N -26.974 -20.421 -14.307 2.670 3.705 1.801 NE3 DKT 29 DKT CZ2 CZ2 C 0 1 N N N -27.294 -19.517 -13.358 3.783 4.496 1.966 CZ2 DKT 30 DKT NH1 NH1 N 0 1 N N N -28.285 -18.638 -13.559 3.935 5.238 3.113 NH1 DKT 31 DKT NH2 NH2 N 0 1 N N N -26.626 -19.482 -12.201 4.694 4.541 1.035 NH2 DKT 32 DKT C8 C8 C 0 1 N N N -25.361 -23.135 -19.311 -0.452 -0.291 -1.815 C8 DKT 33 DKT O2 O2 O 0 1 N N N -25.397 -23.789 -18.401 -0.540 -1.499 -1.749 O2 DKT 34 DKT N2 N2 N 0 1 N N N -24.573 -23.642 -20.251 -0.502 0.323 -3.014 N2 DKT 35 DKT CA3 CA3 C 0 1 N N S -23.861 -24.892 -20.635 -0.664 -0.468 -4.236 CA3 DKT 36 DKT C9 C9 C 0 1 N N N -23.009 -25.454 -19.646 0.010 0.237 -5.384 C9 DKT 37 DKT O3 O3 O 0 1 N N N -23.256 -26.645 -19.634 0.572 1.296 -5.199 O3 DKT 38 DKT CB3 CB3 C 0 1 N N N -23.138 -24.524 -21.983 -2.154 -0.631 -4.544 CB3 DKT 39 DKT CG3 CG3 C 0 1 N N N -22.331 -25.659 -22.583 -2.840 -1.347 -3.379 CG3 DKT 40 DKT CD4 CD4 C 0 1 N N N -21.648 -25.277 -23.880 -4.307 -1.508 -3.682 CD4 DKT 41 DKT OE4 OE4 O 0 1 N N N -21.134 -24.145 -23.989 -5.113 -2.113 -2.795 OE4 DKT 42 DKT OE5 OE5 O 0 1 N N N -21.618 -26.107 -24.802 -4.758 -1.093 -4.723 OE5 DKT 43 DKT N3 N3 N 0 1 N N N -22.145 -24.943 -18.879 -0.008 -0.309 -6.616 N3 DKT 44 DKT CA4 CA4 C 0 1 N N S -21.240 -25.506 -17.834 0.647 0.376 -7.732 CA4 DKT 45 DKT CB4 CB4 C 0 1 N N N -22.022 -26.314 -16.746 1.145 -0.657 -8.744 CB4 DKT 46 DKT CG4 CG4 C 0 1 N N N -23.082 -25.541 -16.004 2.143 -1.597 -8.064 CG4 DKT 47 DKT CD5 CD5 C 0 1 N N N -22.744 -24.340 -15.336 2.640 -2.631 -9.077 CD5 DKT 48 DKT CD6 CD6 C 0 1 N N N -24.438 -25.998 -15.958 3.329 -0.787 -7.538 CD6 DKT 49 DKT CE6 CE6 C 0 1 N N N -23.724 -23.592 -14.629 3.638 -3.571 -8.397 CE6 DKT 50 DKT CE7 CE7 C 0 1 N N N -25.440 -25.256 -15.249 4.327 -1.727 -6.859 CE7 DKT 51 DKT CZ3 CZ3 C 0 1 N N N -25.078 -24.045 -14.581 4.824 -2.761 -7.871 CZ3 DKT 52 DKT C10 C10 C 0 1 N N N -20.165 -26.396 -18.543 -0.335 1.302 -8.401 C10 DKT 53 DKT OT OT O 0 1 N N N -19.475 -25.853 -19.436 0.054 2.312 -8.937 OT DKT 54 DKT OXT OXT O 0 1 N N N -20.013 -27.597 -18.221 -1.644 1.004 -8.402 OXT DKT 55 DKT HN HN H 0 1 N N N -28.866 -17.937 -20.499 -0.206 -2.009 5.255 HN DKT 56 DKT HC21 1HC2 H 0 0 N N N -31.102 -17.810 -17.313 1.556 0.496 8.457 HC21 DKT 57 DKT HC22 2HC2 H 0 0 N N N -30.086 -16.791 -18.344 0.071 -0.121 9.220 HC22 DKT 58 DKT H2 H2 H 0 1 N N N -33.192 -18.978 -18.591 3.667 -0.673 8.720 H2 DKT 59 DKT H3 H3 H 0 1 N N N -35.561 -18.090 -19.390 5.016 -2.177 10.128 H3 DKT 60 DKT H1 H1 H 0 1 N N N -35.817 -15.595 -20.253 3.912 -3.668 11.747 H1 DKT 61 DKT H4 H4 H 0 1 N N N -33.713 -13.994 -20.318 1.459 -3.654 11.959 H4 DKT 62 DKT H5 H5 H 0 1 N N N -31.338 -14.885 -19.520 0.110 -2.147 10.554 H5 DKT 63 DKT HA1 HA1 H 0 1 N N N -27.889 -19.188 -20.893 -0.937 0.713 4.405 HA1 DKT 64 DKT HB11 1HB1 H 0 0 N N N -28.516 -17.841 -23.294 -2.881 -1.632 4.257 HB11 DKT 65 DKT HB12 2HB1 H 0 0 N N N -28.896 -19.508 -23.810 -2.966 -0.340 5.479 HB12 DKT 66 DKT HG1 HG1 H 0 1 N N N -30.195 -18.386 -24.626 -3.013 0.138 2.467 HG1 DKT 67 DKT HD11 1HD1 H 0 0 N N N -30.763 -18.462 -25.578 -5.030 -1.090 3.225 HD11 DKT 68 DKT HD12 2HD1 H 0 0 N N N -31.307 -19.808 -24.636 -5.287 0.120 4.504 HD12 DKT 69 DKT HD21 1HD2 H 0 0 N N N -30.838 -17.855 -21.562 -3.608 1.936 4.861 HD21 DKT 70 DKT HD22 2HD2 H 0 0 N N N -30.298 -16.506 -22.498 -2.155 2.018 3.836 HD22 DKT 71 DKT HE11 1HE1 H 0 0 N N N -32.757 -17.763 -25.731 -5.254 0.680 1.503 HE11 DKT 72 DKT HE12 2HE1 H 0 0 N N N -33.300 -19.110 -24.798 -6.707 0.597 2.528 HE12 DKT 73 DKT HE21 1HE2 H 0 0 N N N -32.842 -17.155 -21.711 -3.575 2.495 1.860 HE21 DKT 74 DKT HE22 2HE2 H 0 0 N N N -32.302 -15.807 -22.646 -3.832 3.706 3.139 HE22 DKT 75 DKT HZ11 1HZ1 H 0 0 N N N -33.531 -16.434 -24.259 -5.992 2.947 2.186 HZ11 DKT 76 DKT HZ12 2HZ1 H 0 0 N N N -34.070 -17.782 -23.324 -5.848 2.478 3.897 HZ12 DKT 77 DKT HN1 HN1 H 0 1 N N N -27.311 -22.201 -20.665 0.085 -1.273 0.511 HN1 DKT 78 DKT HA2 HA2 H 0 1 N N N -26.053 -20.825 -18.733 -1.118 1.217 -0.462 HA2 DKT 79 DKT HB21 1HB2 H 0 0 N N N -28.088 -21.847 -17.775 1.008 1.970 -1.491 HB21 DKT 80 DKT HB22 2HB2 H 0 0 N N N -26.853 -22.842 -17.162 1.860 0.609 -0.723 HB22 DKT 81 DKT HG21 1HG2 H 0 0 N N N -25.489 -20.908 -16.352 1.215 1.466 1.512 HG21 DKT 82 DKT HG22 2HG2 H 0 0 N N N -26.273 -19.795 -17.352 0.362 2.827 0.744 HG22 DKT 83 DKT HD31 1HD3 H 0 0 N N N -28.075 -19.509 -15.894 2.489 3.579 -0.284 HD31 DKT 84 DKT HD32 2HD3 H 0 0 N N N -28.353 -21.189 -15.746 3.342 2.219 0.483 HD32 DKT 85 DKT HNE HNE H 0 1 N N N -25.958 -20.400 -14.397 1.993 3.671 2.494 HNE DKT 86 DKT HH11 1HH1 H 0 0 N N N -28.526 -17.954 -12.841 4.720 5.795 3.230 HH11 DKT 87 DKT HH12 2HH1 H 0 0 N N N -29.128 -19.158 -13.801 3.256 5.207 3.805 HH12 DKT 88 DKT HH21 1HH2 H 0 0 N N N -26.348 -19.910 -13.084 4.587 4.017 0.225 HH21 DKT 89 DKT HN2 HN2 H 0 1 N N N -24.489 -22.828 -20.860 -0.431 1.288 -3.067 HN2 DKT 90 DKT HA3 HA3 H 0 1 N N N -24.582 -25.733 -20.755 -0.212 -1.449 -4.096 HA3 DKT 91 DKT HB31 1HB3 H 0 0 N N N -23.871 -24.131 -22.725 -2.606 0.350 -4.684 HB31 DKT 92 DKT HB32 2HB3 H 0 0 N N N -22.500 -23.619 -21.850 -2.274 -1.220 -5.454 HB32 DKT 93 DKT HG31 1HG3 H 0 0 N N N -21.594 -26.056 -21.846 -2.388 -2.329 -3.239 HG31 DKT 94 DKT HG32 2HG3 H 0 0 N N N -22.961 -26.568 -22.717 -2.719 -0.759 -2.469 HG32 DKT 95 DKT HOE HOE H 0 1 N N N -20.705 -23.905 -24.802 -6.055 -2.217 -2.990 HOE DKT 96 DKT HN3 HN3 H 0 1 N N N -22.182 -23.956 -19.134 -0.458 -1.156 -6.764 HN3 DKT 97 DKT HA4 HA4 H 0 1 N N N -20.743 -24.667 -17.292 1.493 0.953 -7.357 HA4 DKT 98 DKT HB41 1HB4 H 0 0 N N N -22.464 -27.233 -17.196 0.299 -1.234 -9.119 HB41 DKT 99 DKT HB42 2HB4 H 0 0 N N N -21.307 -26.773 -16.023 1.633 -0.147 -9.574 HB42 DKT 100 DKT HG4 HG4 H 0 1 N N N -22.814 -26.421 -16.633 1.654 -2.107 -7.234 HG4 DKT 101 DKT HD51 1HD5 H 0 0 N N N -21.904 -24.558 -14.635 1.795 -3.208 -9.451 HD51 DKT 102 DKT HD52 2HD5 H 0 0 N N N -22.255 -23.660 -16.073 3.129 -2.121 -9.907 HD52 DKT 103 DKT HD61 1HD6 H 0 0 N N N -24.790 -26.144 -17.005 3.818 -0.277 -8.368 HD61 DKT 104 DKT HD62 2HD6 H 0 0 N N N -24.439 -27.042 -15.569 2.975 -0.050 -6.817 HD62 DKT 105 DKT HE61 1HE6 H 0 0 N N N -23.366 -23.443 -13.583 3.149 -4.081 -7.567 HE61 DKT 106 DKT HE62 2HE6 H 0 0 N N N -23.716 -22.547 -15.018 3.992 -4.307 -9.118 HE62 DKT 107 DKT HE71 1HE7 H 0 0 N N N -26.282 -25.039 -15.946 3.838 -2.237 -6.028 HE71 DKT 108 DKT HE72 2HE7 H 0 0 N N N -25.931 -25.934 -14.513 5.172 -1.149 -6.484 HE72 DKT 109 DKT HZ31 1HZ3 H 0 0 N N N -25.389 -24.121 -13.513 5.535 -3.430 -7.386 HZ31 DKT 110 DKT HZ32 2HZ3 H 0 0 N N N -25.740 -23.225 -14.946 5.313 -2.251 -8.701 HZ32 DKT 111 DKT HXT HXT H 0 1 N N N -19.360 -28.137 -18.651 -2.274 1.598 -8.832 HXT DKT 112 # 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 DKT N CC1 SING N N 1 DKT N CA1 SING N N 2 DKT N HN SING N N 3 DKT CC1 OC2 SING N N 4 DKT CC1 O12 DOUB N N 5 DKT OC2 CC2 SING N N 6 DKT CC2 CC3 SING N N 7 DKT CC2 HC21 SING N N 8 DKT CC2 HC22 SING N N 9 DKT CC3 C2 DOUB Y N 10 DKT CC3 C5 SING Y N 11 DKT C2 C3 SING Y N 12 DKT C2 H2 SING N N 13 DKT C3 C1 DOUB Y N 14 DKT C3 H3 SING N N 15 DKT C1 C4 SING Y N 16 DKT C1 H1 SING N N 17 DKT C4 C5 DOUB Y N 18 DKT C4 H4 SING N N 19 DKT C5 H5 SING N N 20 DKT CA1 CB1 SING N N 21 DKT CA1 C7 SING N N 22 DKT CA1 HA1 SING N N 23 DKT CB1 CG1 SING N N 24 DKT CB1 HB11 SING N N 25 DKT CB1 HB12 SING N N 26 DKT CG1 CD1 SING N N 27 DKT CG1 CD2 SING N N 28 DKT CG1 HG1 SING N N 29 DKT CD1 CE1 SING N N 30 DKT CD1 HD11 SING N N 31 DKT CD1 HD12 SING N N 32 DKT CD2 CE2 SING N N 33 DKT CD2 HD21 SING N N 34 DKT CD2 HD22 SING N N 35 DKT CE1 CZ1 SING N N 36 DKT CE1 HE11 SING N N 37 DKT CE1 HE12 SING N N 38 DKT CE2 CZ1 SING N N 39 DKT CE2 HE21 SING N N 40 DKT CE2 HE22 SING N N 41 DKT CZ1 HZ11 SING N N 42 DKT CZ1 HZ12 SING N N 43 DKT C6 O DOUB N N 44 DKT C6 C7 SING N N 45 DKT C6 N1 SING N N 46 DKT C7 O1 DOUB N N 47 DKT N1 CA2 SING N N 48 DKT N1 HN1 SING N N 49 DKT CA2 CB2 SING N N 50 DKT CA2 C8 SING N N 51 DKT CA2 HA2 SING N N 52 DKT CB2 CG2 SING N N 53 DKT CB2 HB21 SING N N 54 DKT CB2 HB22 SING N N 55 DKT CG2 CD3 SING N N 56 DKT CG2 HG21 SING N N 57 DKT CG2 HG22 SING N N 58 DKT CD3 NE3 SING N N 59 DKT CD3 HD31 SING N N 60 DKT CD3 HD32 SING N N 61 DKT NE3 CZ2 SING N N 62 DKT NE3 HNE SING N N 63 DKT CZ2 NH1 SING N N 64 DKT CZ2 NH2 DOUB N N 65 DKT NH1 HH11 SING N N 66 DKT NH1 HH12 SING N N 67 DKT NH2 HH21 SING N N 68 DKT C8 O2 DOUB N N 69 DKT C8 N2 SING N N 70 DKT N2 CA3 SING N N 71 DKT N2 HN2 SING N N 72 DKT CA3 C9 SING N N 73 DKT CA3 CB3 SING N N 74 DKT CA3 HA3 SING N N 75 DKT C9 O3 DOUB N N 76 DKT C9 N3 SING N N 77 DKT CB3 CG3 SING N N 78 DKT CB3 HB31 SING N N 79 DKT CB3 HB32 SING N N 80 DKT CG3 CD4 SING N N 81 DKT CG3 HG31 SING N N 82 DKT CG3 HG32 SING N N 83 DKT CD4 OE4 SING N N 84 DKT CD4 OE5 DOUB N N 85 DKT OE4 HOE SING N N 86 DKT N3 CA4 SING N N 87 DKT N3 HN3 SING N N 88 DKT CA4 CB4 SING N N 89 DKT CA4 C10 SING N N 90 DKT CA4 HA4 SING N N 91 DKT CB4 CG4 SING N N 92 DKT CB4 HB41 SING N N 93 DKT CB4 HB42 SING N N 94 DKT CG4 CD5 SING N N 95 DKT CG4 CD6 SING N N 96 DKT CG4 HG4 SING N N 97 DKT CD5 CE6 SING N N 98 DKT CD5 HD51 SING N N 99 DKT CD5 HD52 SING N N 100 DKT CD6 CE7 SING N N 101 DKT CD6 HD61 SING N N 102 DKT CD6 HD62 SING N N 103 DKT CE6 CZ3 SING N N 104 DKT CE6 HE61 SING N N 105 DKT CE6 HE62 SING N N 106 DKT CE7 CZ3 SING N N 107 DKT CE7 HE71 SING N N 108 DKT CE7 HE72 SING N N 109 DKT CZ3 HZ31 SING N N 110 DKT CZ3 HZ32 SING N N 111 DKT C10 OT DOUB N N 112 DKT C10 OXT SING N N 113 DKT OXT HXT SING N N 114 # 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 DKT SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(=O)C(NC(=O)OCc1ccccc1)CC2CCCCC2)CCCNC(=[N@H])N)CCC(=O)O)CC3CCCCC3" DKT SMILES_CANONICAL CACTVS 3.341 "NC(=N)NCCC[C@H](NC(=O)C(=O)[C@@H](CC1CCCCC1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC3CCCCC3)C(O)=O" DKT SMILES CACTVS 3.341 "NC(=N)NCCC[CH](NC(=O)C(=O)[CH](CC1CCCCC1)NC(=O)OCc2ccccc2)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CC3CCCCC3)C(O)=O" DKT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)COC(=O)NC(CC2CCCCC2)C(=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)O" DKT SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)COC(=O)NC(CC2CCCCC2)C(=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC3CCCCC3)C(=O)O" DKT InChI InChI 1.03 ;InChI=1S/C38H57N7O10/c39-37(40)41-20-10-17-27(33(49)42-28(18-19-31(46)47)34(50)44-30(36(52)53)22-25-13-6-2-7-14-25)43-35(51)32(48)29(21-24-11-4-1-5-12-24)45-38(54)55-23-26-15-8-3-9-16-26/h3,8-9,15-16,24-25,27-30H,1-2,4-7,10-14,17-23H2,(H,42,49)(H,43,51)(H,44,50)(H,45,54)(H,46,47)(H,52,53)(H4,39,40,41)/t27-,28-,29+,30-/m0/s1 ; DKT InChIKey InChI 1.03 LKCWMWZIRUHWBW-ZXYZSCNASA-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 DKT "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-[(3R)-3-{[(benzyloxy)carbonyl]amino}-4-cyclohexyl-2-oxobutanoyl]-L-arginyl-L-alpha-glutamyl-3-cyclohexyl-L-alanine" DKT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S)-4-[[(2S)-5-carbamimidamido-2-[(4-cyclohexyl-2-oxo-3-phenylmethoxycarbonylamino-butanoyl)amino]pentanoyl]amino]-5-[[(2S)-3-cyclohexyl-1-hydroxy-1-oxo-propan-2-yl]amino]-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 DKT "Create component" 2002-11-15 RCSB DKT "Modify descriptor" 2011-06-04 RCSB #