data_37B # _chem_comp.id 37B _chem_comp.name "(2S)-3-[(S)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H24 N O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-27 _chem_comp.pdbx_modified_date 2014-09-26 _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 361.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 37B _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 4QME _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 37B CAO CAO C 0 1 N N S 8.069 41.832 -22.869 2.227 0.536 0.149 CAO 37B 1 37B CAP CAP C 0 1 N N N 8.181 40.454 -22.243 2.174 -0.583 1.158 CAP 37B 2 37B OAY OAY O 0 1 N N N 9.453 39.920 -22.389 3.068 -1.583 1.098 OAY 37B 3 37B OAX OAX O 0 1 N N N 7.873 40.602 -20.865 1.327 -0.580 2.020 OAX 37B 4 37B CAE CAE C 0 1 N N N 9.264 42.290 -23.728 1.106 1.537 0.439 CAE 37B 5 37B PAD PAD P 0 1 N N N 9.503 44.094 -23.558 -0.489 0.836 -0.098 PAD 37B 6 37B OAF OAF O 0 1 N N N 8.976 44.977 -24.769 -0.484 0.654 -1.697 OAF 37B 7 37B OAG OAG O 0 1 N N N 8.906 44.600 -22.308 -0.692 -0.480 0.548 OAG 37B 8 37B CAB CAB C 0 1 N N R 11.256 44.462 -23.575 -1.839 1.962 0.381 CAB 37B 9 37B NAC NAC N 0 1 N N N 11.359 45.932 -23.431 -1.638 3.269 -0.260 NAC 37B 10 37B CAA CAA C 0 1 N N N 12.002 43.670 -22.536 -3.178 1.374 -0.069 CAA 37B 11 37B CAH CAH C 0 1 N N N 13.506 43.912 -22.562 -3.388 0.014 0.599 CAH 37B 12 37B CAI CAI C 0 1 Y N N 14.531 42.741 -22.420 -4.706 -0.566 0.155 CAI 37B 13 37B CAJ CAJ C 0 1 Y N N 14.585 41.701 -23.403 -5.857 -0.291 0.870 CAJ 37B 14 37B CAK CAK C 0 1 Y N N 15.526 40.655 -23.274 -7.067 -0.822 0.463 CAK 37B 15 37B CAL CAL C 0 1 Y N N 16.411 40.654 -22.180 -7.125 -1.628 -0.659 CAL 37B 16 37B CAM CAM C 0 1 Y N N 16.373 41.698 -21.201 -5.974 -1.903 -1.374 CAM 37B 17 37B CAN CAN C 0 1 Y N N 15.422 42.752 -21.325 -4.766 -1.368 -0.969 CAN 37B 18 37B CAQ CAQ C 0 1 N N N 6.847 41.868 -23.740 3.580 1.244 0.243 CAQ 37B 19 37B CAR CAR C 0 1 Y N N 5.496 41.843 -22.942 4.674 0.290 -0.162 CAR 37B 20 37B CAS CAS C 0 1 Y N N 5.433 42.087 -21.579 5.068 0.211 -1.485 CAS 37B 21 37B CAT CAT C 0 1 Y N N 4.211 42.055 -20.917 6.072 -0.663 -1.856 CAT 37B 22 37B CAU CAU C 0 1 Y N N 3.056 41.788 -21.618 6.683 -1.459 -0.905 CAU 37B 23 37B CAV CAV C 0 1 Y N N 3.117 41.547 -22.974 6.289 -1.380 0.418 CAV 37B 24 37B CAW CAW C 0 1 Y N N 4.333 41.584 -23.631 5.289 -0.501 0.790 CAW 37B 25 37B HAO1 HAO1 H 0 0 N N N 7.937 42.565 -22.059 2.099 0.128 -0.854 HAO1 37B 26 37B HAY1 HAY1 H 0 0 N N N 9.835 39.772 -21.532 2.994 -2.278 1.766 HAY1 37B 27 37B HAE1 HAE1 H 0 0 N N N 9.069 42.046 -24.783 1.071 1.743 1.509 HAE1 37B 28 37B HAE2 HAE2 H 0 0 N N N 10.173 41.769 -23.394 1.297 2.463 -0.104 HAE2 37B 29 37B HAF1 HAF1 H 0 0 N N N 8.387 45.646 -24.441 -0.355 1.478 -2.187 HAF1 37B 30 37B HAB1 HAB1 H 0 0 N N N 11.614 44.169 -24.573 -1.843 2.086 1.464 HAB1 37B 31 37B HAC2 HAC2 H 0 0 N N N 12.322 46.201 -23.434 -0.792 3.707 0.071 HAC2 37B 32 37B HAC1 HAC1 H 0 0 N N N 10.887 46.375 -24.193 -1.631 3.181 -1.265 HAC1 37B 33 37B HAA2 HAA2 H 0 0 N N N 11.620 43.949 -21.543 -3.986 2.048 0.218 HAA2 37B 34 37B HAA1 HAA1 H 0 0 N N N 11.817 42.600 -22.713 -3.175 1.251 -1.152 HAA1 37B 35 37B HAH1 HAH1 H 0 0 N N N 13.724 44.398 -23.524 -2.580 -0.660 0.312 HAH1 37B 36 37B HAH2 HAH2 H 0 0 N N N 13.721 44.612 -21.741 -3.391 0.137 1.682 HAH2 37B 37 37B HAJ1 HAJ1 H 0 0 N N N 13.906 41.716 -24.243 -5.812 0.339 1.746 HAJ1 37B 38 37B HAK1 HAK1 H 0 0 N N N 15.566 39.864 -24.008 -7.966 -0.608 1.021 HAK1 37B 39 37B HAL1 HAL1 H 0 0 N N N 17.129 39.854 -22.077 -8.070 -2.044 -0.976 HAL1 37B 40 37B HAM1 HAM1 H 0 0 N N N 17.063 41.687 -20.371 -6.020 -2.533 -2.250 HAM1 37B 41 37B HAN1 HAN1 H 0 0 N N N 15.384 43.546 -20.594 -3.867 -1.579 -1.530 HAN1 37B 42 37B HAQ2 HAQ2 H 0 0 N N N 6.871 40.994 -24.407 3.585 2.107 -0.423 HAQ2 37B 43 37B HAQ1 HAQ1 H 0 0 N N N 6.877 42.789 -24.341 3.747 1.574 1.268 HAQ1 37B 44 37B HAS1 HAS1 H 0 0 N N N 6.337 42.303 -21.029 4.590 0.832 -2.228 HAS1 37B 45 37B HAT1 HAT1 H 0 0 N N N 4.167 42.239 -19.854 6.379 -0.726 -2.890 HAT1 37B 46 37B HAU1 HAU1 H 0 0 N N N 2.105 41.767 -21.107 7.467 -2.142 -1.195 HAU1 37B 47 37B HAV1 HAV1 H 0 0 N N N 2.213 41.329 -23.524 6.766 -2.001 1.161 HAV1 37B 48 37B HAW1 HAW1 H 0 0 N N N 4.371 41.408 -24.696 4.982 -0.439 1.824 HAW1 37B 49 # 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 37B OAF PAD SING N N 1 37B CAQ CAR SING N N 2 37B CAQ CAO SING N N 3 37B CAE PAD SING N N 4 37B CAE CAO SING N N 5 37B CAW CAV DOUB Y N 6 37B CAW CAR SING Y N 7 37B CAB PAD SING N N 8 37B CAB NAC SING N N 9 37B CAB CAA SING N N 10 37B PAD OAG DOUB N N 11 37B CAJ CAK DOUB Y N 12 37B CAJ CAI SING Y N 13 37B CAK CAL SING Y N 14 37B CAV CAU SING Y N 15 37B CAR CAS DOUB Y N 16 37B CAO CAP SING N N 17 37B CAH CAA SING N N 18 37B CAH CAI SING N N 19 37B CAI CAN DOUB Y N 20 37B OAY CAP SING N N 21 37B CAP OAX DOUB N N 22 37B CAL CAM DOUB Y N 23 37B CAU CAT DOUB Y N 24 37B CAS CAT SING Y N 25 37B CAN CAM SING Y N 26 37B CAO HAO1 SING N N 27 37B OAY HAY1 SING N N 28 37B CAE HAE1 SING N N 29 37B CAE HAE2 SING N N 30 37B OAF HAF1 SING N N 31 37B CAB HAB1 SING N N 32 37B NAC HAC2 SING N N 33 37B NAC HAC1 SING N N 34 37B CAA HAA2 SING N N 35 37B CAA HAA1 SING N N 36 37B CAH HAH1 SING N N 37 37B CAH HAH2 SING N N 38 37B CAJ HAJ1 SING N N 39 37B CAK HAK1 SING N N 40 37B CAL HAL1 SING N N 41 37B CAM HAM1 SING N N 42 37B CAN HAN1 SING N N 43 37B CAQ HAQ2 SING N N 44 37B CAQ HAQ1 SING N N 45 37B CAS HAS1 SING N N 46 37B CAT HAT1 SING N N 47 37B CAU HAU1 SING N N 48 37B CAV HAV1 SING N N 49 37B CAW HAW1 SING N N 50 # 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 37B SMILES ACDLabs 12.01 "O=C(O)C(CP(=O)(O)C(N)CCc1ccccc1)Cc2ccccc2" 37B InChI InChI 1.03 "InChI=1S/C19H24NO4P/c20-18(12-11-15-7-3-1-4-8-15)25(23,24)14-17(19(21)22)13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,20H2,(H,21,22)(H,23,24)/t17-,18-/m1/s1" 37B InChIKey InChI 1.03 QELOIXSGJMIHBZ-QZTJIDSGSA-N 37B SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](Cc2ccccc2)C(O)=O" 37B SMILES CACTVS 3.385 "N[CH](CCc1ccccc1)[P](O)(=O)C[CH](Cc2ccccc2)C(O)=O" 37B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](Cc2ccccc2)C(=O)O)O" 37B SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCC(N)P(=O)(CC(Cc2ccccc2)C(=O)O)O" # 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 37B "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-3-[(S)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid" 37B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[[(1R)-1-azanyl-3-phenyl-propyl]-oxidanyl-phosphoryl]methyl]-3-phenyl-propanoic 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 37B "Create component" 2014-06-27 RCSB 37B "Initial release" 2014-10-01 RCSB #