data_KVS # _chem_comp.id KVS _chem_comp.name "N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H68 N10 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-13 _chem_comp.pdbx_modified_date 2019-07-25 _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 800.986 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KVS _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 3NWX _chem_comp.pdbx_subcomponent_list "ACE THR ILE NLH GLN ARG NH2" _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 KVS C C C 0 1 N N N -9.121 -9.438 -18.075 11.829 -1.062 0.575 C ACE 1 KVS O O O 0 1 N N N -9.143 -9.500 -16.820 11.736 -2.027 1.303 O ACE 2 KVS CH3 CH3 C 0 1 N N N -10.146 -10.142 -18.952 13.178 -0.639 0.053 CH3 ACE 3 KVS N1 N1 N 0 1 N N N -8.166 -8.773 -18.712 10.725 -0.370 0.229 N THR 4 KVS CA CA C 0 1 N N S -7.091 -8.119 -18.013 9.413 -0.785 0.732 CA THR 5 KVS C1 C1 C 0 1 N N N -7.311 -6.625 -18.092 8.340 -0.308 -0.211 C THR 6 KVS O1 O1 O 0 1 N N N -7.549 -6.057 -19.172 8.641 0.317 -1.206 O THR 7 KVS CB CB C 0 1 N N R -5.703 -8.464 -18.571 9.182 -0.176 2.117 CB THR 8 KVS OG1 OG1 O 0 1 N N N -5.668 -9.826 -19.029 9.112 1.247 2.006 OG1 THR 9 KVS CG2 CG2 C 0 1 N N N -4.659 -8.282 -17.475 10.339 -0.560 3.042 CG2 THR 10 KVS N2 N2 N 0 1 N N N -7.210 -6.002 -16.927 7.045 -0.576 0.050 N ILE 11 KVS CA1 CA1 C 0 1 N N S -7.540 -4.611 -16.771 6.001 -0.112 -0.867 CA ILE 12 KVS C2 C2 C 0 1 N N N -6.399 -3.906 -16.081 4.701 0.029 -0.119 C ILE 13 KVS O2 O2 O 0 1 N N N -6.296 -3.977 -14.861 4.651 -0.232 1.064 O ILE 14 KVS CB1 CB1 C 0 1 N N S -8.773 -4.454 -15.885 5.830 -1.126 -2.000 CB ILE 15 KVS CG1 CG1 C 0 1 N N N -9.902 -5.398 -16.314 5.429 -2.482 -1.414 CG1 ILE 16 KVS CG3 CG3 C 0 1 N N N -9.184 -2.976 -15.843 7.150 -1.269 -2.760 CG2 ILE 17 KVS CD1 CD1 C 0 1 N N N -10.456 -5.205 -17.695 5.137 -3.462 -2.552 CD1 ILE 18 KVS N3 N3 N 0 1 N N N -5.591 -3.177 -16.839 3.593 0.446 -0.764 N NLH 19 KVS CA2 CA2 C 0 1 N N S -4.542 -2.324 -16.254 2.329 0.583 -0.037 CA NLH 20 KVS CB2 CB2 C 0 1 N N N -3.268 -2.605 -17.072 2.275 1.956 0.637 CB NLH 21 KVS CG CG C 0 1 N N N -3.000 -4.096 -17.304 3.368 2.044 1.704 CG NLH 22 KVS CD2 CD2 C 0 1 N N N -2.891 -4.850 -15.974 3.313 3.416 2.378 CD NLH 23 KVS CE CE C 0 1 N N N -1.578 -4.585 -15.283 4.406 3.504 3.444 CE NLH 24 KVS CW CW C 0 1 N N N -4.878 -0.802 -16.102 1.160 0.448 -1.015 CW NLH 25 KVS OA OA O 0 1 N N N -5.285 -0.164 -17.402 1.185 1.538 -1.939 OA NLH 26 KVS OB OB O 0 1 N N N -3.650 -0.066 -15.631 1.276 -0.785 -1.729 OB NLH 27 KVS CZ CZ C 0 1 N N N -6.022 -0.470 -15.129 -0.158 0.467 -0.239 CZ NLH 28 KVS CJ CJ C 0 1 N N R -6.103 0.773 -14.254 -1.329 0.490 -1.224 CJ NLH 29 KVS CL CL C 0 1 N N N -7.487 0.886 -13.651 -1.370 -0.828 -1.999 CL NLH 30 KVS CX CX C 0 1 N N N -7.649 2.210 -12.895 -1.429 -1.997 -1.014 CX NLH 31 KVS CV CV C 0 1 N N N -8.650 2.054 -11.754 -1.364 -3.317 -1.785 CV NLH 32 KVS CY CY C 0 1 N N N -8.318 3.041 -10.643 -1.423 -4.486 -0.799 CY NLH 33 KVS C3 C3 C 0 1 N N N -5.027 0.704 -13.169 -2.619 0.669 -0.467 C NLH 34 KVS O3 O3 O 0 1 N N N -4.929 -0.246 -12.387 -2.599 0.841 0.734 O NLH 35 KVS N4 N4 N 0 1 N N N -4.369 1.834 -12.963 -3.796 0.636 -1.123 N GLN 36 KVS CA3 CA3 C 0 1 N N S -3.382 1.946 -11.895 -5.043 0.918 -0.407 CA GLN 37 KVS C4 C4 C 0 1 N N N -3.318 3.361 -11.374 -6.192 0.252 -1.117 C GLN 38 KVS O4 O4 O 0 1 N N N -3.324 4.333 -12.121 -5.991 -0.394 -2.124 O GLN 39 KVS CB3 CB3 C 0 1 N N N -2.007 1.500 -12.374 -5.275 2.430 -0.365 CB GLN 40 KVS CG4 CG4 C 0 1 N N N -0.875 1.653 -11.370 -4.173 3.093 0.464 CG GLN 41 KVS CD3 CD3 C 0 1 N N N -0.241 3.062 -11.360 -4.403 4.582 0.505 CD GLN 42 KVS OE1 OE1 O 0 1 N N N -0.254 3.777 -12.372 -5.354 5.065 -0.071 OE1 GLN 43 KVS NE2 NE2 N 0 1 N N N 0.337 3.442 -10.218 -3.550 5.376 1.183 NE2 GLN 44 KVS N5 N5 N 0 1 N N N -3.252 3.449 -10.057 -7.445 0.375 -0.635 N ARG 45 KVS CA4 CA4 C 0 1 N N S -3.131 4.697 -9.337 -8.563 -0.272 -1.326 CA ARG 46 KVS C5 C5 C 0 1 N N N -2.039 4.443 -8.307 -9.056 0.624 -2.433 C ARG 47 KVS O5 O5 O 0 1 N N N -2.118 3.515 -7.514 -8.525 1.698 -2.626 O ARG 48 KVS CB4 CB4 C 0 1 N N N -4.458 4.983 -8.651 -9.698 -0.526 -0.333 CB ARG 49 KVS CG5 CG5 C 0 1 N N N -5.614 5.421 -9.585 -9.236 -1.534 0.722 CG ARG 50 KVS CD4 CD4 C 0 1 N N N -6.134 6.837 -9.245 -10.371 -1.789 1.716 CD ARG 51 KVS NE5 NE5 N 0 1 N N N -5.139 7.922 -9.454 -9.929 -2.753 2.726 NE ARG 52 KVS CZ1 CZ1 C 0 1 N N N -5.457 9.154 -9.832 -10.786 -3.139 3.729 CZ ARG 53 KVS NH1 NH1 N 0 1 N N N -6.713 9.509 -10.011 -12.057 -2.619 3.786 NH1 ARG 54 KVS NH2 NH2 N 0 1 N N N -4.508 10.052 -10.018 -10.392 -3.997 4.628 NH2 ARG 55 KVS N6 N6 N 0 1 N N N -1.454 5.432 -7.627 -10.086 0.233 -3.209 N NH2 56 KVS HH3 HH3 H 0 1 N N N -10.864 -10.681 -18.317 13.943 -1.315 0.433 H1 ACE 57 KVS HH3A HH3A H 0 0 N N N -10.681 -9.398 -19.560 13.172 -0.672 -1.037 H2 ACE 58 KVS HH3B HH3B H 0 0 N N N -9.634 -10.856 -19.614 13.393 0.377 0.384 H3 ACE 59 KVS HN1 HN1 H 0 1 N N N -8.194 -8.725 -19.710 10.799 0.403 -0.353 H THR 60 KVS HA HA H 0 1 N N N -7.114 -8.415 -16.954 9.378 -1.872 0.803 HA THR 61 KVS HB HB H 0 1 N N N -5.474 -7.779 -19.401 8.247 -0.555 2.529 HB THR 62 KVS HOG1 HOG1 H 0 0 N N N -4.804 -10.024 -19.371 8.967 1.700 2.848 HG1 THR 63 KVS HG2 HG2 H 0 1 N N N -3.663 -8.529 -17.872 11.274 -0.181 2.630 HG21 THR 64 KVS HG2A HG2A H 0 0 N N N -4.668 -7.237 -17.130 10.175 -0.126 4.028 HG22 THR 65 KVS HG2B HG2B H 0 0 N N N -4.893 -8.949 -16.632 10.393 -1.645 3.126 HG23 THR 66 KVS HN2 HN2 H 0 1 N N N -6.894 -6.516 -16.130 6.804 -1.076 0.846 H ILE 67 KVS HA1 HA1 H 0 1 N N N -7.729 -4.143 -17.749 6.287 0.854 -1.285 HA ILE 68 KVS HB1 HB1 H 0 1 N N N -8.480 -4.739 -14.864 5.053 -0.781 -2.683 HB ILE 69 KVS HG1 HG1 H 0 1 N N N -9.518 -6.427 -16.250 6.243 -2.868 -0.802 HG12 ILE 70 KVS HG3 HG3 H 0 1 N N N -10.073 -2.860 -15.205 7.927 -1.615 -2.077 HG21 ILE 71 KVS HG3A HG3A H 0 0 N N N -8.357 -2.377 -15.433 7.028 -1.992 -3.567 HG22 ILE 72 KVS HG3B HG3B H 0 0 N N N -9.416 -2.631 -16.861 7.436 -0.304 -3.177 HG23 ILE 73 KVS HD1 HD1 H 0 1 N N N -11.254 -5.940 -17.877 4.851 -4.428 -2.135 HD11 ILE 74 KVS HD1A HD1A H 0 0 N N N -10.866 -4.189 -17.787 4.322 -3.076 -3.165 HD12 ILE 75 KVS H1 H1 H 0 1 N N N -10.731 -5.271 -15.602 4.537 -2.362 -0.800 H1 ILE 76 KVS H2 H2 H 0 1 N N N -9.654 -5.344 -18.435 6.029 -3.582 -3.167 H2 ILE 77 KVS HN3 HN3 H 0 1 N N N -5.697 -3.207 -17.833 3.633 0.655 -1.711 HN NLH 78 KVS HA2 HA2 H 0 1 N N N -4.348 -2.698 -15.238 2.260 -0.197 0.722 HA NLH 79 KVS HB2 HB2 H 0 1 N N N -2.409 -2.177 -16.534 2.433 2.733 -0.110 HB NLH 80 KVS HB2A HB2A H 0 0 N N N -3.369 -2.114 -18.051 1.299 2.093 1.104 HBA NLH 81 KVS HG HG H 0 1 N N N -3.826 -4.522 -17.892 3.210 1.266 2.451 HG NLH 82 KVS HGA HGA H 0 1 N N N -2.058 -4.209 -17.860 4.343 1.906 1.237 HGA NLH 83 KVS HD2 HD2 H 0 1 N N N -2.979 -5.929 -16.169 3.471 4.194 1.630 HD NLH 84 KVS HD2A HD2A H 0 0 N N N -3.711 -4.529 -15.315 2.338 3.554 2.844 HDA NLH 85 KVS HE HE H 0 1 N N N -1.542 -5.144 -14.336 4.248 2.727 4.192 HE NLH 86 KVS HEA HEA H 0 1 N N N -0.751 -4.909 -15.931 5.382 3.367 2.978 HEA NLH 87 KVS HEB HEB H 0 1 N N N -1.483 -3.509 -15.077 4.368 4.482 3.924 HEB NLH 88 KVS HOA HOA H 0 1 N N N -6.060 -0.598 -17.739 1.110 2.408 -1.524 HOA NLH 89 KVS HOB HOB H 0 1 N N N -3.355 -0.436 -14.808 1.267 -1.569 -1.163 HOB NLH 90 KVS HZ HZ H 0 1 N N N -6.068 -1.320 -14.432 -0.226 -0.425 0.384 HZ NLH 91 KVS HZA HZA H 0 1 N N N -6.933 -0.452 -15.746 -0.196 1.355 0.392 HZA NLH 92 KVS HJ HJ H 0 1 N N N -5.915 1.658 -14.880 -1.200 1.318 -1.922 HJ NLH 93 KVS HL HL H 0 1 N N N -8.235 0.837 -14.456 -2.253 -0.846 -2.638 HL NLH 94 KVS HLA HLA H 0 1 N N N -7.645 0.051 -12.952 -0.475 -0.916 -2.614 HLA NLH 95 KVS HX HX H 0 1 N N N -6.675 2.513 -12.483 -0.586 -1.936 -0.326 HX NLH 96 KVS HXA HXA H 0 1 N N N -8.010 2.982 -13.590 -2.362 -1.951 -0.451 HXA NLH 97 KVS HV HV H 0 1 N N N -9.665 2.252 -12.128 -2.207 -3.379 -2.472 HV NLH 98 KVS HVA HVA H 0 1 N N N -8.598 1.028 -11.360 -0.431 -3.364 -2.347 HVA NLH 99 KVS HY HY H 0 1 N N N -9.041 2.926 -9.822 -0.580 -4.425 -0.111 HY NLH 100 KVS HYA HYA H 0 1 N N N -7.303 2.843 -10.268 -2.355 -4.440 -0.236 HYA NLH 101 KVS HYB HYB H 0 1 N N N -8.370 4.067 -11.037 -1.376 -5.427 -1.348 HYB NLH 102 KVS HN4 HN4 H 0 1 N N N -4.552 2.623 -13.549 -3.818 0.425 -2.070 H GLN 103 KVS HA3 HA3 H 0 1 N N N -3.682 1.289 -11.065 -4.972 0.533 0.611 HA GLN 104 KVS HB3 HB3 H 0 1 N N N -2.074 0.437 -12.648 -5.257 2.829 -1.379 HB2 GLN 105 KVS HB3A HB3A H 0 0 N N N -1.751 2.093 -13.264 -6.245 2.635 0.089 HB3 GLN 106 KVS HG4 HG4 H 0 1 N N N -1.271 1.443 -10.365 -4.191 2.694 1.478 HG2 GLN 107 KVS HG4A HG4A H 0 0 N N N -0.091 0.921 -11.616 -3.204 2.887 0.010 HG3 GLN 108 KVS HNE2 HNE2 H 0 0 N N N 0.782 4.335 -10.156 -2.789 4.990 1.644 HE21 GLN 109 KVS HNEA HNEA H 0 0 N N N 0.324 2.833 -9.425 -3.698 6.334 1.210 HE22 GLN 110 KVS HN5 HN5 H 0 1 N N N -3.288 2.602 -9.527 -7.606 0.893 0.169 H ARG 111 KVS HA4 HA4 H 0 1 N N N -2.851 5.527 -10.002 -8.229 -1.220 -1.748 HA ARG 112 KVS HB4 HB4 H 0 1 N N N -4.773 4.068 -8.129 -9.972 0.410 0.154 HB2 ARG 113 KVS HB4A HB4A H 0 0 N N N -4.293 5.786 -7.917 -10.562 -0.926 -0.863 HB3 ARG 114 KVS HG5 HG5 H 0 1 N N N -5.252 5.416 -10.624 -8.963 -2.470 0.235 HG2 ARG 115 KVS HG5A HG5A H 0 0 N N N -6.443 4.705 -9.483 -8.372 -1.134 1.252 HG3 ARG 116 KVS HD4 HD4 H 0 1 N N N -7.008 7.044 -9.880 -10.645 -0.853 2.203 HD2 ARG 117 KVS HD4A HD4A H 0 0 N N N -6.438 6.848 -8.188 -11.236 -2.188 1.185 HD3 ARG 118 KVS HNE5 HNE5 H 0 0 N N N -4.174 7.711 -9.301 -9.032 -3.120 2.686 HE ARG 119 KVS HNH1 HNH1 H 0 0 N N N -6.934 10.446 -10.283 -12.350 -1.980 3.117 HH11 ARG 120 KVS HNHA HNHA H 0 0 N N N -7.445 8.842 -9.875 -12.662 -2.891 4.494 HH12 ARG 121 KVS HNH2 HNH2 H 0 0 N N N -4.880 10.940 -10.287 -10.997 -4.269 5.336 HH21 ARG 122 KVS HN6 HN6 H 0 1 N N N -1.191 5.295 -6.672 -10.510 -0.626 -3.055 HN1 NH2 123 KVS HN6A HN6A H 0 0 N N N -1.279 6.310 -8.073 -10.403 0.809 -3.922 HN2 NH2 124 # # 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 KVS CH3 C SING N N 1 KVS N1 C SING N N 2 KVS C O DOUB N N 3 KVS O1 C1 DOUB N N 4 KVS C1 CA SING N N 5 KVS C1 N2 SING N N 6 KVS N1 CA SING N N 7 KVS N1 HN1 SING N N 8 KVS N3 C2 SING N N 9 KVS CA1 C2 SING N N 10 KVS C2 O2 DOUB N N 11 KVS N2 CA1 SING N N 12 KVS N2 HN2 SING N N 13 KVS CJ C3 SING N N 14 KVS C3 N4 SING N N 15 KVS C3 O3 DOUB N N 16 KVS N3 CA2 SING N N 17 KVS N3 HN3 SING N N 18 KVS O4 C4 DOUB N N 19 KVS CA3 C4 SING N N 20 KVS C4 N5 SING N N 21 KVS N4 CA3 SING N N 22 KVS N4 HN4 SING N N 23 KVS CA4 C5 SING N N 24 KVS C5 N6 SING N N 25 KVS C5 O5 DOUB N N 26 KVS N5 CA4 SING N N 27 KVS N5 HN5 SING N N 28 KVS N6 HN6 SING N N 29 KVS N6 HN6A SING N N 30 KVS CB CA SING N N 31 KVS CA HA SING N N 32 KVS OA CW SING N N 33 KVS OA HOA SING N N 34 KVS OG1 CB SING N N 35 KVS CB CG2 SING N N 36 KVS CB HB SING N N 37 KVS CW OB SING N N 38 KVS OB HOB SING N N 39 KVS CD2 CE SING N N 40 KVS CE HE SING N N 41 KVS CE HEA SING N N 42 KVS CE HEB SING N N 43 KVS CG CB2 SING N N 44 KVS CG CD2 SING N N 45 KVS CG HG SING N N 46 KVS CG HGA SING N N 47 KVS CZ CJ SING N N 48 KVS CJ CL SING N N 49 KVS CJ HJ SING N N 50 KVS CL CX SING N N 51 KVS CL HL SING N N 52 KVS CL HLA SING N N 53 KVS CX CV SING N N 54 KVS CV CY SING N N 55 KVS CV HV SING N N 56 KVS CV HVA SING N N 57 KVS CA2 CW SING N N 58 KVS CW CZ SING N N 59 KVS CX HX SING N N 60 KVS CX HXA SING N N 61 KVS CY HY SING N N 62 KVS CY HYA SING N N 63 KVS CY HYB SING N N 64 KVS CZ HZ SING N N 65 KVS CZ HZA SING N N 66 KVS CA1 CB1 SING N N 67 KVS CA1 HA1 SING N N 68 KVS CB2 CA2 SING N N 69 KVS CA2 HA2 SING N N 70 KVS CB3 CA3 SING N N 71 KVS CA3 HA3 SING N N 72 KVS CA4 CB4 SING N N 73 KVS CA4 HA4 SING N N 74 KVS CG1 CB1 SING N N 75 KVS CB1 CG3 SING N N 76 KVS CB1 HB1 SING N N 77 KVS CB2 HB2 SING N N 78 KVS CB2 HB2A SING N N 79 KVS CB3 CG4 SING N N 80 KVS CB3 HB3 SING N N 81 KVS CB3 HB3A SING N N 82 KVS CG5 CB4 SING N N 83 KVS CB4 HB4 SING N N 84 KVS CB4 HB4A SING N N 85 KVS CD1 CG1 SING N N 86 KVS CD1 HD1 SING N N 87 KVS CD1 HD1A SING N N 88 KVS CD2 HD2 SING N N 89 KVS CD2 HD2A SING N N 90 KVS OE1 CD3 DOUB N N 91 KVS CG4 CD3 SING N N 92 KVS CD3 NE2 SING N N 93 KVS CG5 CD4 SING N N 94 KVS NE5 CD4 SING N N 95 KVS CD4 HD4 SING N N 96 KVS CD4 HD4A SING N N 97 KVS NE2 HNE2 SING N N 98 KVS NE2 HNEA SING N N 99 KVS CZ1 NE5 SING N N 100 KVS NE5 HNE5 SING N N 101 KVS CG1 HG1 SING N N 102 KVS OG1 HOG1 SING N N 103 KVS CG2 HG2 SING N N 104 KVS CG2 HG2A SING N N 105 KVS CG2 HG2B SING N N 106 KVS CG3 HG3 SING N N 107 KVS CG3 HG3A SING N N 108 KVS CG3 HG3B SING N N 109 KVS CG4 HG4 SING N N 110 KVS CG4 HG4A SING N N 111 KVS CG5 HG5 SING N N 112 KVS CG5 HG5A SING N N 113 KVS NH1 CZ1 SING N N 114 KVS NH1 HNH1 SING N N 115 KVS NH1 HNHA SING N N 116 KVS NH2 CZ1 DOUB N N 117 KVS NH2 HNH2 SING N N 118 KVS CH3 HH3 SING N N 119 KVS CH3 HH3A SING N N 120 KVS CH3 HH3B SING N N 121 KVS CG1 H1 SING N N 122 KVS CD1 H2 SING N N 123 # # 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 KVS SMILES ACDLabs 12.01 "C(=O)(C)NC(C(NC(C(=O)NC(C(O)(CC(C(NC(C(NC(C(N)=O)CCCN/C(N)=N)=O)CCC(N)=O)=O)CCCC)O)CCCC)C(C)CC)=O)C(C)O" KVS InChI InChI 1.03 "InChI=1S/C36H68N10O10/c1-7-10-13-23(31(51)44-25(16-17-27(37)49)32(52)43-24(30(38)50)14-12-18-41-35(39)40)19-36(55,56)26(15-11-8-2)45-33(53)28(20(4)9-3)46-34(54)29(21(5)47)42-22(6)48/h20-21,23-26,28-29,47,55-56H,7-19H2,1-6H3,(H2,37,49)(H2,38,50)(H,42,48)(H,43,52)(H,44,51)(H,45,53)(H,46,54)(H4,39,40,41)/t20-,21+,23+,24-,25-,26-,28-,29-/m0/s1" KVS InChIKey InChI 1.03 GHZIZWOGRIROFP-WZGNFWQUSA-N KVS SMILES_CANONICAL CACTVS 3.385 "CCCC[C@H](CC(O)(O)[C@H](CCCC)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O" KVS SMILES CACTVS 3.385 "CCCC[CH](CC(O)(O)[CH](CCCC)NC(=O)[CH](NC(=O)[CH](NC(C)=O)[CH](C)O)[CH](C)CC)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CCCNC(N)=N)C(N)=O" KVS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\N)/NCCC[C@@H](C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCC)CC([C@H](CCCC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)C)(O)O" KVS SMILES "OpenEye OEToolkits" 1.7.6 "CCCCC(CC(C(CCCC)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C)(O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)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 KVS "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-{[(2R,5S)-5-{[(2S,3S)-2-{[(2S,3R)-2-(acetylamino)-3-hydroxybutanoyl]amino}-3-methylpentanoyl]amino}-2-butyl-4,4-dihydroxynonanoyl]amino}-N~1~-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide (non-preferred name)" KVS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[(2R,5S)-5-[[(2S,3S)-2-[[(2S,3R)-2-acetamido-3-oxidanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-2-butyl-4,4-bis(oxidanyl)nonanoyl]amino]-N-[(2S)-1-azanyl-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]pentanediamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KVS "Create component" 2011-01-13 RCSB KVS "Modify descriptor" 2011-06-04 RCSB KVS "Other modification" 2019-07-25 RCSB ##