data_X22 # _chem_comp.id X22 _chem_comp.name "(3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H36 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2(S),3(S),6(S),7(S),9a(S) 6-(2-Amino-butyrylamino)-7-hydroxymethyl-5-oxo-octahydro-pyrrolo[1,2-a]azepine-3-carboxylic acid benzhydryl-amide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-21 _chem_comp.pdbx_modified_date 2021-03-13 _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 492.610 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X22 _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 3CLX _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 X22 CAA CAA C 0 1 N N N -12.168 44.198 -33.205 -0.415 3.443 -2.869 CAA X22 1 X22 CB CB C 0 1 N N N -13.199 45.233 -32.767 -0.827 2.631 -1.640 CB X22 2 X22 CA CA C 0 1 N N S -12.676 46.676 -32.597 -2.276 2.958 -1.275 CA X22 3 X22 N N N 0 1 N N N -13.158 47.508 -33.700 -2.371 4.364 -0.861 N X22 4 X22 C C C 0 1 N N N -11.153 46.807 -32.500 -2.722 2.069 -0.143 C X22 5 X22 O O O 0 1 N N N -10.427 46.727 -33.493 -2.735 2.495 0.993 O X22 6 X22 NAX NAX N 0 1 N N N -10.721 47.044 -31.267 -3.107 0.802 -0.392 NAX X22 7 X22 CBI CBI C 0 1 N N S -9.295 47.211 -30.948 -3.536 -0.052 0.697 CBI X22 8 X22 CBA CBA C 0 1 N N N -8.804 46.057 -30.025 -2.359 -0.724 1.371 CBA X22 9 X22 OAE OAE O 0 1 N N N -9.629 45.236 -29.618 -2.040 -0.404 2.485 OAE X22 10 X22 NBJ NBJ N 0 1 N N N -7.512 45.896 -29.679 -1.671 -1.686 0.710 NBJ X22 11 X22 CBE CBE C 0 1 N N S -9.014 48.669 -30.466 -4.527 -1.132 0.240 CBE X22 12 X22 CAR CAR C 0 1 N N N -9.774 49.072 -29.190 -5.956 -0.605 0.399 CAR X22 13 X22 OAF OAF O 0 1 N N N -11.019 49.679 -29.572 -6.885 -1.645 0.087 OAF X22 14 X22 CAS CAS C 0 1 N N N -7.505 49.034 -30.382 -4.265 -1.489 -1.221 CAS X22 15 X22 CAT CAT C 0 1 N N N -6.621 48.143 -29.487 -2.805 -1.817 -1.495 CAT X22 16 X22 CBF CBF C 0 1 N N S -6.392 46.759 -30.100 -2.191 -2.574 -0.324 CBF X22 17 X22 CAU CAU C 0 1 N N N -5.131 46.141 -29.501 -0.988 -3.394 -0.829 CAU X22 18 X22 CAV CAV C 0 1 N N N -5.521 44.697 -29.214 -0.075 -3.426 0.415 CAV X22 19 X22 CBG CBG C 0 1 N N S -7.012 44.770 -28.850 -0.261 -2.006 0.974 CBG X22 20 X22 CAZ CAZ C 0 1 N N N -7.162 44.858 -27.306 0.643 -1.036 0.262 CAZ X22 21 X22 OAD OAD O 0 1 N N N -7.709 45.799 -26.727 0.168 -0.148 -0.413 OAD X22 22 X22 NAW NAW N 0 1 N N N -6.629 43.770 -26.734 1.981 -1.156 0.373 NAW X22 23 X22 CBH CBH C 0 1 N N N -6.483 43.340 -25.310 2.861 -0.212 -0.321 CBH X22 24 X22 CBC CBC C 0 1 Y N N -6.051 44.423 -24.309 3.045 1.020 0.528 CBC X22 25 X22 CAO CAO C 0 1 Y N N -4.679 44.624 -24.128 3.062 2.270 -0.063 CAO X22 26 X22 CAK CAK C 0 1 Y N N -4.214 45.577 -23.228 3.231 3.400 0.715 CAK X22 27 X22 CAH CAH C 0 1 Y N N -5.133 46.321 -22.498 3.382 3.280 2.084 CAH X22 28 X22 CAL CAL C 0 1 Y N N -6.506 46.115 -22.665 3.364 2.030 2.675 CAL X22 29 X22 CAP CAP C 0 1 Y N N -6.974 45.163 -23.572 3.191 0.901 1.897 CAP X22 30 X22 CBB CBB C 0 1 Y N N -7.640 42.440 -24.806 4.200 -0.859 -0.563 CBB X22 31 X22 CAM CAM C 0 1 Y N N -7.405 41.600 -23.710 4.860 -0.655 -1.761 CAM X22 32 X22 CAI CAI C 0 1 Y N N -8.411 40.758 -23.237 6.088 -1.248 -1.984 CAI X22 33 X22 CAG CAG C 0 1 Y N N -9.650 40.742 -23.870 6.657 -2.046 -1.009 CAG X22 34 X22 CAJ CAJ C 0 1 Y N N -9.883 41.566 -24.969 5.998 -2.250 0.189 CAJ X22 35 X22 CAN CAN C 0 1 Y N N -8.882 42.413 -25.442 4.772 -1.653 0.414 CAN X22 36 X22 HAA HAA H 0 1 N N N -11.920 44.353 -34.265 0.618 3.210 -3.129 HAA X22 37 X22 HAAA HAAA H 0 0 N N N -11.258 44.306 -32.596 -1.066 3.192 -3.706 HAAA X22 38 X22 HAAB HAAB H 0 0 N N N -12.582 43.188 -33.069 -0.502 4.507 -2.647 HAAB X22 39 X22 HB HB H 0 1 N N N -13.987 45.257 -33.534 -0.740 1.567 -1.862 HB X22 40 X22 HBA HBA H 0 1 N N N -13.539 44.916 -31.770 -0.176 2.882 -0.803 HBA X22 41 X22 HA HA H 0 1 N N N -13.071 47.015 -31.628 -2.916 2.791 -2.142 HA X22 42 X22 HN HN H 0 1 N N N -13.268 48.450 -33.384 -3.329 4.623 -0.676 HN X22 43 X22 HNA HNA H 0 1 N N N -12.497 47.483 -34.450 -1.786 4.545 -0.058 HNA X22 44 X22 HNAX HNAX H 0 0 N N N -11.391 47.111 -30.527 -3.097 0.462 -1.300 HNAX X22 45 X22 HBI HBI H 0 1 N N N -8.671 47.107 -31.848 -4.040 0.564 1.454 HBI X22 46 X22 HBE HBE H 0 1 N N N -9.432 49.285 -31.276 -4.401 -2.017 0.868 HBE X22 47 X22 HAR HAR H 0 1 N N N -9.968 48.181 -28.575 -6.110 -0.277 1.427 HAR X22 48 X22 HARA HARA H 0 0 N N N -9.174 49.783 -28.604 -6.111 0.235 -0.277 HARA X22 49 X22 HOAF HOAF H 0 0 N N N -11.556 49.813 -28.800 -7.812 -1.381 0.166 HOAF X22 50 X22 HAS HAS H 0 1 N N N -7.100 48.969 -31.403 -4.878 -2.361 -1.486 HAS X22 51 X22 HASA HASA H 0 0 N N N -7.472 50.033 -29.922 -4.583 -0.664 -1.865 HASA X22 52 X22 HAT HAT H 0 1 N N N -5.646 48.635 -29.356 -2.753 -2.461 -2.388 HAT X22 53 X22 HATA HATA H 0 0 N N N -7.137 48.008 -28.525 -2.227 -0.923 -1.711 HATA X22 54 X22 HBF HBF H 0 1 N N N -6.308 46.846 -31.193 -2.939 -3.255 0.107 HBF X22 55 X22 HAU HAU H 0 1 N N N -4.288 46.194 -30.205 -1.298 -4.404 -1.114 HAU X22 56 X22 HAUA HAUA H 0 0 N N N -4.794 46.671 -28.598 -0.498 -2.900 -1.671 HAUA X22 57 X22 HAV HAV H 0 1 N N N -5.357 44.058 -30.094 -0.418 -4.172 1.132 HAV X22 58 X22 HAVA HAVA H 0 0 N N N -4.916 44.253 -28.410 0.962 -3.603 0.136 HAVA X22 59 X22 HBG HBG H 0 1 N N N -7.629 43.888 -29.078 -0.064 -1.993 2.045 HBG X22 60 X22 HNAW HNAW H 0 0 N N N -6.254 43.115 -27.390 2.361 -1.866 0.913 HNAW X22 61 X22 HBH HBH H 0 1 N N N -5.596 42.691 -25.348 2.414 0.067 -1.275 HBH X22 62 X22 HAO HAO H 0 1 N N N -3.973 44.033 -24.693 2.944 2.363 -1.132 HAO X22 63 X22 HAK HAK H 0 1 N N N -3.154 45.737 -23.098 3.245 4.376 0.254 HAK X22 64 X22 HAH HAH H 0 1 N N N -4.784 47.064 -21.796 3.515 4.163 2.692 HAH X22 65 X22 HAL HAL H 0 1 N N N -7.209 46.697 -22.088 3.483 1.937 3.744 HAL X22 66 X22 HAP HAP H 0 1 N N N -8.034 45.002 -23.701 3.173 -0.075 2.359 HAP X22 67 X22 HAM HAM H 0 1 N N N -6.438 41.604 -23.228 4.415 -0.031 -2.523 HAM X22 68 X22 HAI HAI H 0 1 N N N -8.229 40.122 -22.384 6.603 -1.089 -2.919 HAI X22 69 X22 HAG HAG H 0 1 N N N -10.432 40.090 -23.509 7.616 -2.511 -1.183 HAG X22 70 X22 HAJ HAJ H 0 1 N N N -10.846 41.548 -25.458 6.442 -2.874 0.951 HAJ X22 71 X22 HAN HAN H 0 1 N N N -9.067 43.046 -26.297 4.258 -1.809 1.351 HAN X22 72 # # 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 X22 CAA CB SING N N 1 X22 CB CA SING N N 2 X22 CA N SING N N 3 X22 CA C SING N N 4 X22 C O DOUB N N 5 X22 C NAX SING N N 6 X22 NAX CBI SING N N 7 X22 CBI CBA SING N N 8 X22 CBI CBE SING N N 9 X22 CBA OAE DOUB N N 10 X22 CBA NBJ SING N N 11 X22 NBJ CBF SING N N 12 X22 NBJ CBG SING N N 13 X22 CBE CAR SING N N 14 X22 CBE CAS SING N N 15 X22 CAR OAF SING N N 16 X22 CAS CAT SING N N 17 X22 CAT CBF SING N N 18 X22 CBF CAU SING N N 19 X22 CAU CAV SING N N 20 X22 CAV CBG SING N N 21 X22 CBG CAZ SING N N 22 X22 CAZ OAD DOUB N N 23 X22 CAZ NAW SING N N 24 X22 NAW CBH SING N N 25 X22 CBH CBC SING N N 26 X22 CBH CBB SING N N 27 X22 CBC CAO DOUB Y N 28 X22 CBC CAP SING Y N 29 X22 CAO CAK SING Y N 30 X22 CAK CAH DOUB Y N 31 X22 CAH CAL SING Y N 32 X22 CAL CAP DOUB Y N 33 X22 CBB CAM DOUB Y N 34 X22 CBB CAN SING Y N 35 X22 CAM CAI SING Y N 36 X22 CAI CAG DOUB Y N 37 X22 CAG CAJ SING Y N 38 X22 CAJ CAN DOUB Y N 39 X22 CAA HAA SING N N 40 X22 CAA HAAA SING N N 41 X22 CAA HAAB SING N N 42 X22 CB HB SING N N 43 X22 CB HBA SING N N 44 X22 CA HA SING N N 45 X22 N HN SING N N 46 X22 N HNA SING N N 47 X22 NAX HNAX SING N N 48 X22 CBI HBI SING N N 49 X22 CBE HBE SING N N 50 X22 CAR HAR SING N N 51 X22 CAR HARA SING N N 52 X22 OAF HOAF SING N N 53 X22 CAS HAS SING N N 54 X22 CAS HASA SING N N 55 X22 CAT HAT SING N N 56 X22 CAT HATA SING N N 57 X22 CBF HBF SING N N 58 X22 CAU HAU SING N N 59 X22 CAU HAUA SING N N 60 X22 CAV HAV SING N N 61 X22 CAV HAVA SING N N 62 X22 CBG HBG SING N N 63 X22 NAW HNAW SING N N 64 X22 CBH HBH SING N N 65 X22 CAO HAO SING N N 66 X22 CAK HAK SING N N 67 X22 CAH HAH SING N N 68 X22 CAL HAL SING N N 69 X22 CAP HAP SING N N 70 X22 CAM HAM SING N N 71 X22 CAI HAI SING N N 72 X22 CAG HAG SING N N 73 X22 CAJ HAJ SING N N 74 X22 CAN HAN SING N N 75 # # 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 X22 SMILES ACDLabs 10.04 "O=C(NC(c1ccccc1)c2ccccc2)C4N3C(=O)C(NC(=O)C(N)CC)C(CCC3CC4)CO" X22 SMILES_CANONICAL CACTVS 3.341 "CC[C@H](N)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4" X22 SMILES CACTVS 3.341 "CC[CH](N)C(=O)N[CH]1[CH](CO)CC[CH]2CC[CH](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4" X22 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CO)N" X22 SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CO)N" X22 InChI InChI 1.03 "InChI=1S/C28H36N4O4/c1-2-22(29)26(34)31-25-20(17-33)13-14-21-15-16-23(32(21)28(25)36)27(35)30-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25,33H,2,13-17,29H2,1H3,(H,30,35)(H,31,34)/t20-,21+,22+,23+,25+/m1/s1" X22 InChIKey InChI 1.03 WXYVFFGXHFXTLU-FCRIMTMASA-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 X22 "SYSTEMATIC NAME" ACDLabs 10.04 "(3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide" X22 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S,6S,7S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[5,1-g]azepine-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site X22 "Create component" 2008-03-21 RCSB X22 "Modify aromatic_flag" 2011-06-04 RCSB X22 "Modify descriptor" 2011-06-04 RCSB X22 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id X22 _pdbx_chem_comp_synonyms.name "2(S),3(S),6(S),7(S),9a(S) 6-(2-Amino-butyrylamino)-7-hydroxymethyl-5-oxo-octahydro-pyrrolo[1,2-a]azepine-3-carboxylic acid benzhydryl-amide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##