data_0ZJ # _chem_comp.id 0ZJ _chem_comp.name "N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H36 Cl N6 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "ATA-FPR-CH2Cl; ATA-PPACK" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2008-08-05 _chem_comp.pdbx_modified_date 2020-05-26 _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 528.088 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0ZJ _chem_comp.pdbx_model_coordinates_details "not provided" _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 1NU9 _chem_comp.pdbx_subcomponent_list "MCR DPN PRO AR7 0QE" _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 0ZJ C1 C1 C 0 1 N N N 19.961 52.939 43.501 3.162 1.916 1.118 C1 MCR 1 0ZJ O2 O2 O 0 1 N N N 19.118 52.279 42.893 2.720 2.455 0.126 O2 MCR 2 0ZJ C2 C2 C 0 1 N N N 20.813 52.247 44.550 3.439 2.728 2.357 C2 MCR 3 0ZJ S2 S2 S 0 1 N N N 22.529 52.193 43.938 3.011 4.464 2.049 S2 MCR 4 0ZJ N N N 0 1 N N N 20.165 54.279 43.307 3.400 0.589 1.115 N DPN 5 0ZJ CA CA C 0 1 N N R 19.362 55.028 42.356 3.125 -0.202 -0.087 CA DPN 6 0ZJ C C C 0 1 N N N 18.328 55.744 43.231 1.663 -0.094 -0.436 C DPN 7 0ZJ O O O 0 1 N N N 18.694 56.468 44.143 1.003 0.827 -0.003 O DPN 8 0ZJ CB CB C 0 1 N N N 20.243 56.035 41.580 3.967 0.328 -1.250 CB DPN 9 0ZJ CG CG C 0 1 Y N N 19.418 56.825 40.547 5.428 0.108 -0.953 CG DPN 10 0ZJ CD1 CD1 C 0 1 Y N N 18.931 56.172 39.379 6.043 -1.066 -1.345 CD1 DPN 11 0ZJ CD2 CD2 C 0 1 Y N N 19.147 58.217 40.741 6.154 1.082 -0.294 CD2 DPN 12 0ZJ CE1 CE1 C 0 1 Y N N 18.179 56.898 38.415 7.384 -1.269 -1.073 CE1 DPN 13 0ZJ CE2 CE2 C 0 1 Y N N 18.398 58.939 39.779 7.494 0.880 -0.022 CE2 DPN 14 0ZJ CZ CZ C 0 1 Y N N 17.913 58.279 38.613 8.108 -0.297 -0.409 CZ DPN 15 0ZJ N1 N1 N 0 1 N N N 17.025 55.555 42.962 1.089 -1.020 -1.230 N PRO 16 0ZJ CA1 CA1 C 0 1 N N S 16.048 56.233 43.827 -0.320 -1.036 -1.647 CA PRO 17 0ZJ C3 C3 C 0 1 N N N 16.016 55.611 45.233 -1.213 -1.107 -0.435 C PRO 18 0ZJ O1 O1 O 0 1 N N N 16.257 54.410 45.393 -0.727 -1.141 0.675 O PRO 19 0ZJ CB1 CB1 C 0 1 N N N 14.713 56.045 43.083 -0.525 -2.290 -2.523 CB PRO 20 0ZJ CG1 CG1 C 0 1 N N N 14.958 54.935 42.121 0.643 -3.213 -2.086 CG PRO 21 0ZJ CD CD C 0 1 N N N 16.395 55.102 41.709 1.773 -2.181 -1.827 CD PRO 22 0ZJ N2 N2 N 0 1 N N N 15.701 56.406 46.255 -2.552 -1.132 -0.585 N AR7 23 0ZJ CA2 CA2 C 0 1 N N S 15.679 55.866 47.615 -3.420 -1.201 0.593 CA AR7 24 0ZJ C4 C4 C 0 1 N N S 14.285 55.834 48.181 -3.587 -2.661 1.019 C AR7 25 0ZJ CB2 CB2 C 0 1 N N N 16.600 56.678 48.539 -4.790 -0.609 0.253 CB AR7 26 0ZJ CG2 CG2 C 0 1 N N N 18.078 56.393 48.306 -4.639 0.883 -0.052 CG AR7 27 0ZJ CD3 CD3 C 0 1 N N N 19.002 57.320 49.097 -6.008 1.475 -0.392 CD AR7 28 0ZJ NE NE N 0 1 N N N 20.368 56.824 49.014 -5.863 2.903 -0.684 NE AR7 29 0ZJ CZ1 CZ1 C 0 1 N N N 21.435 57.379 49.601 -6.962 3.648 -1.016 CZ AR7 30 0ZJ NH1 NH1 N 1 1 N N N 22.629 56.815 49.456 -8.163 3.075 -1.074 NH1 AR7 31 0ZJ NH2 NH2 N 0 1 N N N 21.326 58.488 50.330 -6.830 4.947 -1.281 NH2 AR7 32 0ZJ O3 O3 O 0 1 N N N 14.106 55.510 49.360 -4.434 -2.728 2.168 OXT AR7 33 0ZJ CM CM C 0 1 N N N 13.120 55.931 47.182 -2.218 -3.253 1.359 C1 0QE 34 0ZJ CL CL CL 0 0 N Y N 12.835 56.792 46.045 -2.396 -5.011 1.718 CL1 0QE 35 0ZJ H21 H21 H 0 1 N N N 20.770 52.805 45.497 2.839 2.347 3.183 H21 MCR 36 0ZJ H22 H22 H 0 1 N N N 20.443 51.225 44.720 4.496 2.654 2.611 H22 MCR 37 0ZJ HS2 HS2 H 0 1 N N N 23.144 51.588 44.910 3.305 5.060 3.219 HS2 MCR 38 0ZJ H H H 0 1 N N N 20.878 54.749 43.828 3.754 0.158 1.908 H DPN 39 0ZJ HA HA H 0 1 N N N 18.890 54.392 41.592 3.378 -1.245 0.099 HA DPN 40 0ZJ HB2 HB2 H 0 1 N N N 20.687 56.743 42.295 3.698 -0.201 -2.164 HB2 DPN 41 0ZJ HB3 HB3 H 0 1 N N N 21.035 55.482 41.054 3.779 1.394 -1.378 HB3 DPN 42 0ZJ HD1 HD1 H 0 1 N N N 19.133 55.122 39.225 5.477 -1.826 -1.864 HD1 DPN 43 0ZJ HD2 HD2 H 0 1 N N N 19.515 58.719 41.624 5.674 2.001 0.009 HD2 DPN 44 0ZJ HE1 HE1 H 0 1 N N N 17.810 56.399 37.531 7.864 -2.186 -1.379 HE1 DPN 45 0ZJ HE2 HE2 H 0 1 N N N 18.195 59.989 39.929 8.061 1.641 0.493 HE2 DPN 46 0ZJ HZ HZ H 0 1 N N N 17.343 58.829 37.879 9.155 -0.455 -0.196 HZ DPN 47 0ZJ HA1 HA1 H 0 1 N N N 16.288 57.293 43.996 -0.547 -0.138 -2.222 HA PRO 48 0ZJ HB21 HB21 H 0 0 N N N 13.905 55.787 43.784 -1.486 -2.757 -2.310 HB2 PRO 49 0ZJ HB31 HB31 H 0 0 N N N 14.423 56.966 42.556 -0.443 -2.039 -3.581 HB3 PRO 50 0ZJ HG2 HG2 H 0 1 N N N 14.792 53.956 42.594 0.391 -3.758 -1.176 HG2 PRO 51 0ZJ HG3 HG3 H 0 1 N N N 14.286 55.006 41.253 0.919 -3.899 -2.887 HG3 PRO 52 0ZJ HD21 HD21 H 0 0 N N N 16.509 55.839 40.900 2.253 -1.898 -2.764 HD2 PRO 53 0ZJ HD3 HD3 H 0 1 N N N 16.832 54.160 41.345 2.507 -2.589 -1.132 HD3 PRO 54 0ZJ H1 H1 H 0 1 N N N 15.480 57.368 46.093 -2.941 -1.105 -1.473 H AR7 55 0ZJ HA2 HA2 H 0 1 N N N 16.047 54.831 47.558 -2.971 -0.634 1.409 HA AR7 56 0ZJ H35 H35 H 0 1 N N N 14.149 56.846 48.589 -4.036 -3.228 0.203 HF AR7 57 0ZJ HB22 HB22 H 0 0 N N N 16.421 57.747 48.353 -5.199 -1.118 -0.619 HB1 AR7 58 0ZJ HB32 HB32 H 0 0 N N N 16.358 56.421 49.581 -5.463 -0.740 1.100 HB2 AR7 59 0ZJ HG21 HG21 H 0 0 N N N 18.282 55.357 48.615 -4.229 1.393 0.820 HG1 AR7 60 0ZJ HG31 HG31 H 0 0 N N N 18.290 56.527 47.235 -3.966 1.014 -0.899 HG2 AR7 61 0ZJ HD22 HD22 H 0 0 N N N 18.953 58.335 48.675 -6.418 0.966 -1.264 HD1 AR7 62 0ZJ HD31 HD31 H 0 0 N N N 18.684 57.346 50.150 -6.681 1.344 0.456 HD2 AR7 63 0ZJ HE HE H 0 1 N N N 20.522 55.998 48.472 -4.989 3.321 -0.642 HNE AR7 64 0ZJ HH1 HH1 H 0 1 N N N 23.431 57.223 49.892 -8.258 2.129 -0.880 HN11 AR7 65 0ZJ HH21 HH21 H 0 0 N N N 22.137 58.886 50.760 -5.956 5.364 -1.239 HN21 AR7 66 0ZJ HH22 HH22 H 0 0 N N N 20.433 58.923 50.448 -7.609 5.475 -1.517 HN22 AR7 67 0ZJ H36 H36 H 0 1 N N N 13.178 55.540 49.560 -4.096 -2.244 2.934 HXT AR7 68 0ZJ H34 H34 H 0 1 N N N 22.726 55.982 48.911 -8.941 3.603 -1.309 HN12 AR7 69 0ZJ HM1 HM1 H 0 1 N N N 13.134 54.934 46.716 -1.545 -3.122 0.512 H 0QE 70 0ZJ HM2 HM2 H 0 1 N N N 12.267 56.137 47.845 -1.808 -2.743 2.231 HA 0QE 71 # 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 0ZJ C1 O2 DOUB N N 1 0ZJ C1 C2 SING N N 2 0ZJ C1 N SING N N 3 0ZJ C2 S2 SING N N 4 0ZJ C2 H21 SING N N 5 0ZJ C2 H22 SING N N 6 0ZJ S2 HS2 SING N N 7 0ZJ N CA SING N N 8 0ZJ N H SING N N 9 0ZJ CA C SING N N 10 0ZJ CA CB SING N N 11 0ZJ CA HA SING N N 12 0ZJ C O DOUB N N 13 0ZJ C N1 SING N N 14 0ZJ CB CG SING N N 15 0ZJ CB HB2 SING N N 16 0ZJ CB HB3 SING N N 17 0ZJ CG CD1 DOUB Y N 18 0ZJ CG CD2 SING Y N 19 0ZJ CD1 CE1 SING Y N 20 0ZJ CD1 HD1 SING N N 21 0ZJ CD2 CE2 DOUB Y N 22 0ZJ CD2 HD2 SING N N 23 0ZJ CE1 CZ DOUB Y N 24 0ZJ CE1 HE1 SING N N 25 0ZJ CE2 CZ SING Y N 26 0ZJ CE2 HE2 SING N N 27 0ZJ CZ HZ SING N N 28 0ZJ N1 CA1 SING N N 29 0ZJ N1 CD SING N N 30 0ZJ CA1 C3 SING N N 31 0ZJ CA1 CB1 SING N N 32 0ZJ CA1 HA1 SING N N 33 0ZJ C3 O1 DOUB N N 34 0ZJ C3 N2 SING N N 35 0ZJ CB1 CG1 SING N N 36 0ZJ CB1 HB21 SING N N 37 0ZJ CB1 HB31 SING N N 38 0ZJ CG1 CD SING N N 39 0ZJ CG1 HG2 SING N N 40 0ZJ CG1 HG3 SING N N 41 0ZJ CD HD21 SING N N 42 0ZJ CD HD3 SING N N 43 0ZJ N2 CA2 SING N N 44 0ZJ N2 H1 SING N N 45 0ZJ CA2 CB2 SING N N 46 0ZJ CA2 C4 SING N N 47 0ZJ CA2 HA2 SING N N 48 0ZJ CB2 CG2 SING N N 49 0ZJ CB2 HB22 SING N N 50 0ZJ CB2 HB32 SING N N 51 0ZJ CG2 CD3 SING N N 52 0ZJ CG2 HG21 SING N N 53 0ZJ CG2 HG31 SING N N 54 0ZJ CD3 NE SING N N 55 0ZJ CD3 HD22 SING N N 56 0ZJ CD3 HD31 SING N N 57 0ZJ NE CZ1 SING N N 58 0ZJ NE HE SING N N 59 0ZJ CZ1 NH1 DOUB N N 60 0ZJ CZ1 NH2 SING N N 61 0ZJ NH1 HH1 SING N N 62 0ZJ NH1 H34 SING N N 63 0ZJ NH2 HH21 SING N N 64 0ZJ NH2 HH22 SING N N 65 0ZJ C4 O3 SING N N 66 0ZJ C4 CM SING N N 67 0ZJ CM HM1 SING N N 68 0ZJ CM HM2 SING N N 69 0ZJ CL CM SING N N 70 0ZJ C4 H35 SING N N 71 0ZJ O3 H36 SING N N 72 # 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 0ZJ SMILES ACDLabs 12.01 "O=C(NC(CCCNC(=[NH2+])\\N)C(O)CCl)C2N(C(=O)C(NC(=O)CS)Cc1ccccc1)CCC2" 0ZJ InChI InChI 1.03 "InChI=1S/C23H35ClN6O4S/c24-13-19(31)16(8-4-10-27-23(25)26)29-21(33)18-9-5-11-30(18)22(34)17(28-20(32)14-35)12-15-6-2-1-3-7-15/h1-3,6-7,16-19,31,35H,4-5,8-14H2,(H,28,32)(H,29,33)(H4,25,26,27)/p+1/t16-,17+,18-,19+/m0/s1" 0ZJ InChIKey InChI 1.03 AZCCJYZROBVYNQ-ZSYWTGECSA-O 0ZJ SMILES_CANONICAL CACTVS 3.385 "NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)CS)[C@H](O)CCl" 0ZJ SMILES CACTVS 3.385 "NC(=[NH2+])NCCC[CH](NC(=O)[CH]1CCCN1C(=O)[CH](Cc2ccccc2)NC(=O)CS)[CH](O)CCl" 0ZJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[NH2+])N)C(CCl)O)NC(=O)CS" 0ZJ SMILES "OpenEye OEToolkits" 1.7.5 "c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)NC(=O)CS" # 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 0ZJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide" 0ZJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[azanyl-[[(4S)-6-chloro-5-hydroxy-4-[[(2S)-1-[(2R)-3-phenyl-2-(2-sulfanylethanoylamino)propanoyl]pyrrolidin-2-yl]carbonylamino]hexyl]amino]methylidene]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0ZJ "Create component" 2008-08-05 RCSB 0ZJ "Other modification" 2011-01-12 RCSB 0ZJ "Modify descriptor" 2011-06-04 RCSB 0ZJ "Modify descriptor" 2012-01-05 RCSB 0ZJ "Modify synonyms" 2020-05-26 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 0ZJ ATA-FPR-CH2Cl ? ? 2 0ZJ ATA-PPACK ? ? #