data_2XA # _chem_comp.id 2XA _chem_comp.name "(2R)-2-AMINO-3-[(4-CHLOROPHENYL)-DIPHENYL-METHYL]SULFANYL-PROPANOIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C22 H20 Cl N O2 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-31 _chem_comp.pdbx_modified_date 2011-06-04 _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 397.918 _chem_comp.one_letter_code C _chem_comp.three_letter_code 2XA _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 2XAE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 2XA N N N 0 1 N N N 13.974 10.822 -72.517 3.117 0.934 -2.496 N 2XA 1 2XA CA CA C 0 1 N N R 15.366 10.943 -72.046 3.102 1.550 -1.162 CA 2XA 2 2XA CB CB C 0 1 N N N 16.368 11.031 -73.223 1.926 0.993 -0.357 CB 2XA 3 2XA C C C 0 1 N N N 15.493 12.180 -71.139 4.392 1.237 -0.449 C 2XA 4 2XA OXT OXT O 0 1 N N N 15.324 13.314 -71.654 4.786 1.993 0.587 OXT 2XA 5 2XA O O O 0 1 N N N 15.770 11.948 -69.939 5.071 0.305 -0.810 O 2XA 6 2XA SG SG S 0 1 N N N 17.133 9.427 -73.757 0.373 1.370 -1.215 SG 2XA 7 2XA CAM CAM C 0 1 Y N N 18.923 12.297 -74.941 -0.313 -1.718 -1.068 CAM 2XA 8 2XA CAG CAG C 0 1 Y N N 18.724 13.530 -75.538 0.039 -3.041 -0.881 CAG 2XA 9 2XA CAD CAD C 0 1 Y N N 17.985 13.575 -76.711 0.213 -3.536 0.399 CAD 2XA 10 2XA CAH CAH C 0 1 Y N N 17.458 12.432 -77.303 0.035 -2.706 1.491 CAH 2XA 11 2XA CAN CAN C 0 1 Y N N 17.654 11.205 -76.697 -0.317 -1.383 1.303 CAN 2XA 12 2XA CAV CAV C 0 1 Y N N 18.401 11.139 -75.524 -0.491 -0.889 0.024 CAV 2XA 13 2XA CAF CAF C 0 1 Y N N 18.088 7.485 -75.831 -0.079 2.280 1.449 CAF 2XA 14 2XA CAL CAL C 0 1 Y N N 18.284 6.458 -76.750 -0.149 2.917 2.674 CAL 2XA 15 2XA CAR CAR C 0 1 Y N N 19.229 6.619 -77.756 -1.090 2.521 3.606 CAR 2XA 16 2XA CAX CAX C 0 1 Y N N 19.957 7.805 -77.829 -1.962 1.488 3.312 CAX 2XA 17 2XA CAQ CAQ C 0 1 Y N N 19.757 8.832 -76.911 -1.891 0.852 2.087 CAQ 2XA 18 2XA CAK CAK C 0 1 Y N N 18.810 8.677 -75.900 -0.950 1.248 1.155 CAK 2XA 19 2XA CAE CAE C 0 1 Y N N 19.549 9.420 -72.509 -2.533 1.713 -1.654 CAE 2XA 20 2XA CAJ CAJ C 0 1 Y N N 20.588 9.321 -71.587 -3.764 1.779 -2.278 CAJ 2XA 21 2XA CAP CAP C 0 1 Y N N 21.903 9.484 -72.014 -4.680 0.757 -2.110 CAP 2XA 22 2XA CAW CAW C 0 1 Y N N 22.165 9.739 -73.358 -4.364 -0.331 -1.317 CAW 2XA 23 2XA CAO CAO C 0 1 Y N N 21.119 9.833 -74.271 -3.132 -0.396 -0.692 CAO 2XA 24 2XA CAI CAI C 0 1 Y N N 19.796 9.683 -73.859 -2.217 0.626 -0.861 CAI 2XA 25 2XA CL CL CL 0 0 N N N 17.728 15.112 -77.453 0.655 -5.199 0.634 CL 2XA 26 2XA CAZ CAZ C 0 1 N N N 18.601 9.777 -74.841 -0.874 0.554 -0.180 CAZ 2XA 27 2XA HN1 HN1 H 0 1 N N N 13.357 10.795 -71.731 3.216 -0.068 -2.430 HN1 2XA 28 2XA HN2 HN2 H 0 1 N N N 13.747 11.608 -73.091 2.291 1.183 -3.019 HN2 2XA 29 2XA HA HA H 0 1 N N N 15.616 10.037 -71.475 2.994 2.630 -1.262 HA 2XA 30 2XA HB1C HB1C H 0 0 N N N 15.825 11.440 -74.088 2.033 -0.087 -0.257 HB1C 2XA 31 2XA HB2C HB2C H 0 0 N N N 17.199 11.657 -72.866 1.914 1.450 0.633 HB2C 2XA 32 2XA HXT HXT H 0 1 N N N 15.439 13.984 -70.990 5.621 1.754 1.013 HXT 2XA 33 2XA HAM HAM H 0 1 N N N 19.484 12.230 -74.021 -0.445 -1.330 -2.067 HAM 2XA 34 2XA HAG HAG H 0 1 N N N 19.132 14.430 -75.103 0.178 -3.689 -1.734 HAG 2XA 35 2XA HAH HAH H 0 1 N N N 16.902 12.502 -78.226 0.171 -3.092 2.491 HAH 2XA 36 2XA HAN HAN H 0 1 N N N 17.233 10.309 -77.128 -0.456 -0.735 2.156 HAN 2XA 37 2XA HAF HAF H 0 1 N N N 17.359 7.356 -75.045 0.654 2.593 0.719 HAF 2XA 38 2XA HAL HAL H 0 1 N N N 17.708 5.547 -76.682 0.532 3.723 2.903 HAL 2XA 39 2XA HAR HAR H 0 1 N N N 19.398 5.831 -78.475 -1.144 3.017 4.563 HAR 2XA 40 2XA HAX HAX H 0 1 N N N 20.690 7.930 -78.612 -2.696 1.179 4.040 HAX 2XA 41 2XA HAQ HAQ H 0 1 N N N 20.332 9.743 -76.982 -2.571 0.045 1.858 HAQ 2XA 42 2XA HAE HAE H 0 1 N N N 18.531 9.291 -72.173 -1.815 2.509 -1.789 HAE 2XA 43 2XA HAJ HAJ H 0 1 N N N 20.375 9.119 -70.548 -4.011 2.628 -2.898 HAJ 2XA 44 2XA HAP HAP H 0 1 N N N 22.716 9.413 -71.307 -5.642 0.809 -2.597 HAP 2XA 45 2XA HAW HAW H 0 1 N N N 23.184 9.864 -73.693 -5.079 -1.128 -1.185 HAW 2XA 46 2XA HAO HAO H 0 1 N N N 21.335 10.025 -75.312 -2.886 -1.245 -0.072 HAO 2XA 47 # 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 2XA N CA SING N N 1 2XA CA CB SING N N 2 2XA CA C SING N N 3 2XA CB SG SING N N 4 2XA C OXT SING N N 5 2XA C O DOUB N N 6 2XA SG CAZ SING N N 7 2XA CAM CAG SING Y N 8 2XA CAM CAV DOUB Y N 9 2XA CAG CAD DOUB Y N 10 2XA CAD CAH SING Y N 11 2XA CAD CL SING N N 12 2XA CAH CAN DOUB Y N 13 2XA CAN CAV SING Y N 14 2XA CAV CAZ SING N N 15 2XA CAF CAL SING Y N 16 2XA CAF CAK DOUB Y N 17 2XA CAL CAR DOUB Y N 18 2XA CAR CAX SING Y N 19 2XA CAX CAQ DOUB Y N 20 2XA CAQ CAK SING Y N 21 2XA CAK CAZ SING N N 22 2XA CAE CAJ SING Y N 23 2XA CAE CAI DOUB Y N 24 2XA CAJ CAP DOUB Y N 25 2XA CAP CAW SING Y N 26 2XA CAW CAO DOUB Y N 27 2XA CAO CAI SING Y N 28 2XA CAI CAZ SING N N 29 2XA N HN1 SING N N 30 2XA N HN2 SING N N 31 2XA CA HA SING N N 32 2XA CB HB1C SING N N 33 2XA CB HB2C SING N N 34 2XA OXT HXT SING N N 35 2XA CAM HAM SING N N 36 2XA CAG HAG SING N N 37 2XA CAH HAH SING N N 38 2XA CAN HAN SING N N 39 2XA CAF HAF SING N N 40 2XA CAL HAL SING N N 41 2XA CAR HAR SING N N 42 2XA CAX HAX SING N N 43 2XA CAQ HAQ SING N N 44 2XA CAE HAE SING N N 45 2XA CAJ HAJ SING N N 46 2XA CAP HAP SING N N 47 2XA CAW HAW SING N N 48 2XA CAO HAO SING N N 49 # 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 2XA SMILES ACDLabs 10.04 "Clc1ccc(cc1)C(SCC(C(=O)O)N)(c2ccccc2)c3ccccc3" 2XA SMILES_CANONICAL CACTVS 3.352 "N[C@@H](CSC(c1ccccc1)(c2ccccc2)c3ccc(Cl)cc3)C(O)=O" 2XA SMILES CACTVS 3.352 "N[CH](CSC(c1ccccc1)(c2ccccc2)c3ccc(Cl)cc3)C(O)=O" 2XA SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)C(c2ccccc2)(c3ccc(cc3)Cl)SC[C@@H](C(=O)O)N" 2XA SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)C(c2ccccc2)(c3ccc(cc3)Cl)SCC(C(=O)O)N" 2XA InChI InChI 1.03 "InChI=1S/C22H20ClNO2S/c23-19-13-11-18(12-14-19)22(16-7-3-1-4-8-16,17-9-5-2-6-10-17)27-15-20(24)21(25)26/h1-14,20H,15,24H2,(H,25,26)/t20-/m0/s1" 2XA InChIKey InChI 1.03 BSTXYLCINUXYQF-FQEVSTJZSA-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 2XA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-2-amino-3-[(4-chlorophenyl)-diphenyl-methyl]sulfanyl-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 2XA "Create component" 2010-03-31 EBI 2XA "Modify aromatic_flag" 2011-06-04 RCSB 2XA "Modify descriptor" 2011-06-04 RCSB #