data_X23 # _chem_comp.id X23 _chem_comp.name "(3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H37 N5 O3" _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-aminomethyl-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 491.625 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X23 _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 3CM2 _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 X23 CAA CAA C 0 1 N N N -32.503 8.126 67.582 -0.463 4.152 -1.682 CAA X23 1 X23 CB CB C 0 1 N N N -31.235 8.147 66.752 -0.908 3.090 -0.675 CB X23 2 X23 CA CA C 0 1 N N S -30.115 8.830 67.516 -2.389 3.288 -0.347 CA X23 3 X23 N N N 0 1 N N N -29.375 9.721 66.621 -2.572 4.574 0.339 N X23 4 X23 C C C 0 1 N N N -29.166 7.754 67.997 -2.859 2.170 0.548 C X23 5 X23 O O O 0 1 N N N -28.213 7.387 67.311 -2.957 2.351 1.744 O X23 6 X23 NAX NAX N 0 1 N N N -29.441 7.282 69.202 -3.171 0.970 0.021 NAX X23 7 X23 CBH CBH C 0 1 N N S -28.631 6.206 69.795 -3.623 -0.105 0.882 CBH X23 8 X23 CBA CBA C 0 1 N N N -29.549 5.360 70.687 -2.458 -0.862 1.480 CBA X23 9 X23 OAF OAF O 0 1 N N N -30.683 5.758 70.983 -2.219 -0.770 2.655 OAF X23 10 X23 NBJ NBJ N 0 1 N N N -29.162 4.182 71.145 -1.689 -1.644 0.684 NBJ X23 11 X23 CBE CBE C 0 1 N N R -27.297 6.639 70.492 -4.536 -1.099 0.150 CBE X23 12 X23 CAR CAR C 0 1 N N N -27.227 8.139 70.852 -5.994 -0.663 0.318 CAR X23 13 X23 NAB NAB N 0 1 N N N -25.944 8.482 71.504 -6.879 -1.673 -0.277 NAB X23 14 X23 CAS CAS C 0 1 N N N -26.962 5.770 71.729 -4.173 -1.137 -1.333 CAS X23 15 X23 CAT CAT C 0 1 N N N -26.652 4.297 71.395 -2.687 -1.354 -1.571 CAT X23 16 X23 CBF CBF C 0 1 N N S -27.878 3.477 70.910 -2.108 -2.316 -0.541 CBF X23 17 X23 CAU CAU C 0 1 N N N -28.005 2.185 71.723 -0.841 -2.974 -1.123 CAU X23 18 X23 CAV CAV C 0 1 N N N -29.513 1.960 71.781 -0.002 -3.233 0.146 CAV X23 19 X23 CBI CBI C 0 1 N N S -30.060 3.378 71.971 -0.284 -1.966 0.970 CBI X23 20 X23 CAZ CAZ C 0 1 N N N -30.008 3.729 73.468 0.615 -0.841 0.531 CAZ X23 21 X23 OAE OAE O 0 1 N N N -29.130 4.435 73.971 0.140 0.152 0.022 OAE X23 22 X23 NAW NAW N 0 1 N N N -31.046 3.166 74.066 1.948 -0.937 0.704 NAW X23 23 X23 CBG CBG C 0 1 N N N -31.484 3.051 75.468 2.823 0.158 0.277 CBG X23 24 X23 CBC CBC C 0 1 Y N N -30.425 2.708 76.559 4.098 0.125 1.081 CBC X23 25 X23 CAO CAO C 0 1 Y N N -29.890 1.420 76.655 4.669 1.304 1.520 CAO X23 26 X23 CAK CAK C 0 1 Y N N -28.948 1.138 77.647 5.838 1.274 2.256 CAK X23 27 X23 CAH CAH C 0 1 Y N N -28.552 2.144 78.537 6.436 0.064 2.555 CAH X23 28 X23 CAL CAL C 0 1 Y N N -29.091 3.431 78.441 5.864 -1.116 2.116 CAL X23 29 X23 CAP CAP C 0 1 Y N N -30.033 3.710 77.447 4.692 -1.086 1.383 CAP X23 30 X23 CBB CBB C 0 1 Y N N -32.856 3.615 75.849 3.147 0.001 -1.186 CBB X23 31 X23 CAM CAM C 0 1 Y N N -33.495 4.575 75.074 3.190 1.111 -2.008 CAM X23 32 X23 CAI CAI C 0 1 Y N N -34.779 4.978 75.434 3.487 0.967 -3.350 CAI X23 33 X23 CAG CAG C 0 1 Y N N -35.422 4.398 76.534 3.742 -0.288 -3.870 CAG X23 34 X23 CAJ CAJ C 0 1 Y N N -34.797 3.406 77.294 3.700 -1.398 -3.048 CAJ X23 35 X23 CAN CAN C 0 1 Y N N -33.518 3.005 76.926 3.407 -1.254 -1.705 CAN X23 36 X23 HAA HAA H 0 1 N N N -32.242 8.121 68.651 0.593 4.011 -1.915 HAA X23 37 X23 HAAA HAAA H 0 0 N N N -33.104 9.019 67.356 -1.052 4.058 -2.594 HAAA X23 38 X23 HAAB HAAB H 0 0 N N N -33.083 7.223 67.342 -0.611 5.144 -1.253 HAAB X23 39 X23 HB HB H 0 1 N N N -30.937 7.114 66.521 -0.760 2.099 -1.103 HB X23 40 X23 HBA HBA H 0 1 N N N -31.425 8.703 65.822 -0.319 3.184 0.237 HBA X23 41 X23 HA HA H 0 1 N N N -30.530 9.410 68.353 -2.970 3.282 -1.270 HA X23 42 X23 HN HN H 0 1 N N N -29.206 10.592 67.082 -2.043 4.604 1.198 HN X23 43 X23 HNA HNA H 0 1 N N N -28.502 9.298 66.377 -2.324 5.344 -0.265 HNA X23 44 X23 HNAX HNAX H 0 0 N N N -30.210 7.662 69.717 -3.093 0.825 -0.935 HNAX X23 45 X23 HBH HBH H 0 1 N N N -28.236 5.600 68.966 -4.197 0.325 1.713 HBH X23 46 X23 HBE HBE H 0 1 N N N -26.527 6.465 69.726 -4.406 -2.090 0.590 HBE X23 47 X23 HAR HAR H 0 1 N N N -27.324 8.730 69.929 -6.222 -0.559 1.379 HAR X23 48 X23 HARA HARA H 0 0 N N N -28.043 8.364 71.554 -6.147 0.294 -0.181 HARA X23 49 X23 HNAB HNAB H 0 0 N N N -25.227 8.559 70.811 -6.711 -2.583 0.125 HNAB X23 50 X23 HNAA HNAA H 0 0 N N N -26.037 9.354 71.985 -7.848 -1.408 -0.179 HNAA X23 51 X23 HAS HAS H 0 1 N N N -26.076 6.201 72.217 -4.731 -1.955 -1.810 HAS X23 52 X23 HASA HASA H 0 0 N N N -27.853 5.772 72.374 -4.491 -0.208 -1.814 HASA X23 53 X23 HAT HAT H 0 1 N N N -25.899 4.284 70.593 -2.554 -1.797 -2.571 HAT X23 54 X23 HATA HATA H 0 0 N N N -26.306 3.827 72.327 -2.139 -0.415 -1.562 HATA X23 55 X23 HBF HBF H 0 1 N N N -27.708 3.306 69.837 -2.848 -3.095 -0.309 HBF X23 56 X23 HAU HAU H 0 1 N N N -27.488 1.346 71.235 -1.088 -3.913 -1.628 HAU X23 57 X23 HAUA HAUA H 0 0 N N N -27.542 2.256 72.718 -0.327 -2.302 -1.812 HAUA X23 58 X23 HAV HAV H 0 1 N N N -29.892 1.497 70.858 -0.352 -4.122 0.671 HAV X23 59 X23 HAVA HAVA H 0 0 N N N -29.817 1.268 72.580 1.057 -3.315 -0.094 HAVA X23 60 X23 HBI HBI H 0 1 N N N -31.108 3.532 71.675 -0.150 -2.168 2.031 HBI X23 61 X23 HAO HAO H 0 1 N N N -30.203 0.648 75.967 4.202 2.250 1.286 HAO X23 62 X23 HAK HAK H 0 1 N N N -28.526 0.147 77.727 6.285 2.196 2.599 HAK X23 63 X23 HAH HAH H 0 1 N N N -27.824 1.924 79.304 7.350 0.040 3.130 HAH X23 64 X23 HAL HAL H 0 1 N N N -28.782 4.203 79.130 6.331 -2.062 2.349 HAL X23 65 X23 HAP HAP H 0 1 N N N -30.457 4.700 77.366 4.244 -2.008 1.044 HAP X23 66 X23 HAM HAM H 0 1 N N N -33.006 5.000 74.210 2.990 2.092 -1.601 HAM X23 67 X23 HAI HAI H 0 1 N N N -35.282 5.743 74.861 3.520 1.835 -3.992 HAI X23 68 X23 HAG HAG H 0 1 N N N -36.417 4.723 76.799 3.974 -0.401 -4.919 HAG X23 69 X23 HAJ HAJ H 0 1 N N N -35.294 2.963 78.144 3.899 -2.379 -3.455 HAJ X23 70 X23 HAN HAN H 0 1 N N N -33.028 2.215 77.475 3.378 -2.121 -1.062 HAN X23 71 X23 H36 H36 H 0 1 N N N -31.671 2.720 73.425 2.328 -1.731 1.111 H36 X23 72 X23 H37 H37 H 0 1 N N N -31.854 2.015 75.481 2.317 1.110 0.437 H37 X23 73 # # 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 X23 CAA CB SING N N 1 X23 CAA HAA SING N N 2 X23 CAA HAAA SING N N 3 X23 CAA HAAB SING N N 4 X23 CB CA SING N N 5 X23 CB HB SING N N 6 X23 CB HBA SING N N 7 X23 CA N SING N N 8 X23 CA C SING N N 9 X23 CA HA SING N N 10 X23 N HN SING N N 11 X23 N HNA SING N N 12 X23 C O DOUB N N 13 X23 C NAX SING N N 14 X23 NAX CBH SING N N 15 X23 NAX HNAX SING N N 16 X23 CBH CBA SING N N 17 X23 CBH CBE SING N N 18 X23 CBH HBH SING N N 19 X23 CBA OAF DOUB N N 20 X23 CBA NBJ SING N N 21 X23 NBJ CBF SING N N 22 X23 NBJ CBI SING N N 23 X23 CBE CAR SING N N 24 X23 CBE CAS SING N N 25 X23 CBE HBE SING N N 26 X23 CAR NAB SING N N 27 X23 CAR HAR SING N N 28 X23 CAR HARA SING N N 29 X23 NAB HNAB SING N N 30 X23 NAB HNAA SING N N 31 X23 CAS CAT SING N N 32 X23 CAS HAS SING N N 33 X23 CAS HASA SING N N 34 X23 CAT CBF SING N N 35 X23 CAT HAT SING N N 36 X23 CAT HATA SING N N 37 X23 CBF CAU SING N N 38 X23 CBF HBF SING N N 39 X23 CAU CAV SING N N 40 X23 CAU HAU SING N N 41 X23 CAU HAUA SING N N 42 X23 CAV CBI SING N N 43 X23 CAV HAV SING N N 44 X23 CAV HAVA SING N N 45 X23 CBI CAZ SING N N 46 X23 CBI HBI SING N N 47 X23 CAZ OAE DOUB N N 48 X23 CAZ NAW SING N N 49 X23 NAW CBG SING N N 50 X23 CBG CBC SING N N 51 X23 CBG CBB SING N N 52 X23 CBC CAO DOUB Y N 53 X23 CBC CAP SING Y N 54 X23 CAO CAK SING Y N 55 X23 CAO HAO SING N N 56 X23 CAK CAH DOUB Y N 57 X23 CAK HAK SING N N 58 X23 CAH CAL SING Y N 59 X23 CAH HAH SING N N 60 X23 CAL CAP DOUB Y N 61 X23 CAL HAL SING N N 62 X23 CAP HAP SING N N 63 X23 CBB CAM DOUB Y N 64 X23 CBB CAN SING Y N 65 X23 CAM CAI SING Y N 66 X23 CAM HAM SING N N 67 X23 CAI CAG DOUB Y N 68 X23 CAI HAI SING N N 69 X23 CAG CAJ SING Y N 70 X23 CAG HAG SING N N 71 X23 CAJ CAN DOUB Y N 72 X23 CAJ HAJ SING N N 73 X23 CAN HAN SING N N 74 X23 NAW H36 SING N N 75 X23 CBG H37 SING N N 76 # # 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 X23 SMILES ACDLabs 10.04 "O=C(NC(c1ccccc1)c2ccccc2)C4N3C(=O)C(NC(=O)C(N)CC)C(CCC3CC4)CN" X23 SMILES_CANONICAL CACTVS 3.341 "CC[C@H](N)C(=O)N[C@H]1[C@@H](CN)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4" X23 SMILES CACTVS 3.341 "CC[CH](N)C(=O)N[CH]1[CH](CN)CC[CH]2CC[CH](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4" X23 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)CN)N" X23 SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CN)N" X23 InChI InChI 1.03 "InChI=1S/C28H37N5O3/c1-2-22(30)26(34)32-25-20(17-29)13-14-21-15-16-23(33(21)28(25)36)27(35)31-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25H,2,13-17,29-30H2,1H3,(H,31,35)(H,32,34)/t20-,21+,22+,23+,25+/m1/s1" X23 InChIKey InChI 1.03 XXJHZERDDCOFPK-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 X23 "SYSTEMATIC NAME" ACDLabs 10.04 "(3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide" X23 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(aminomethyl)-N-benzhydryl-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 X23 "Create component" 2008-03-21 RCSB X23 "Modify aromatic_flag" 2011-06-04 RCSB X23 "Modify descriptor" 2011-06-04 RCSB X23 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id X23 _pdbx_chem_comp_synonyms.name "2(S),3(S),6(S),7(S),9a(S) 6-(2-Amino-butyrylamino)-7-aminomethyl-5-oxo-octahydro-pyrrolo[1,2-a]azepine-3-carboxylic acid benzhydryl-amide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##