data_DRX # _chem_comp.id DRX _chem_comp.name "[(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO)-2-OXOETHYL]PHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H15 Cl N O4 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-08-01 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 431.829 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DRX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 DRX CAO CAO C 0 1 Y N N 62.461 59.660 -3.297 8.459 -6.494 -0.441 CAO DRX 1 DRX CAP CAP C 0 1 Y N N 61.972 58.650 -2.380 8.152 -7.572 -1.306 CAP DRX 2 DRX CAQ CAQ C 0 1 Y N N 61.434 59.051 -1.092 8.511 -8.878 -0.962 CAQ DRX 3 DRX CLR CLR CL 0 0 N N N 60.830 57.828 0.033 8.132 -10.178 -2.026 CLR DRX 4 DRX CBB CBB C 0 1 Y N N 61.379 60.426 -0.711 9.173 -9.132 0.231 CBB DRX 5 DRX CBA CBA C 0 1 Y N N 61.844 61.472 -1.577 9.490 -8.090 1.104 CBA DRX 6 DRX CAZ CAZ C 0 1 Y N N 62.377 61.106 -2.848 9.126 -6.774 0.755 CAZ DRX 7 DRX SBC SBC S 0 1 Y N N 63.073 62.167 -4.238 9.410 -5.339 1.668 SBC DRX 8 DRX CAY CAY C 0 1 Y N N 63.469 60.731 -5.368 8.658 -4.356 0.495 CAY DRX 9 DRX CAN CAN C 0 1 Y N N 63.075 59.502 -4.700 8.205 -5.095 -0.560 CAN DRX 10 DRX CAM CAM C 0 1 N N S 63.241 58.112 -5.337 7.502 -4.478 -1.733 CAM DRX 11 DRX PAD PAD P 0 1 N N N 64.912 57.435 -5.123 8.698 -3.409 -2.581 PAD DRX 12 DRX OAB OAB O 0 1 N N N 65.982 58.595 -5.542 7.880 -2.954 -3.889 OAB DRX 13 DRX OAE OAE O 0 1 N N N 65.107 56.214 -6.142 9.230 -2.321 -1.720 OAE DRX 14 DRX OAC OAC O 0 1 N N N 65.138 56.991 -3.723 9.769 -4.472 -3.137 OAC DRX 15 DRX CAL CAL C 0 1 N N N 62.935 58.121 -6.873 6.241 -3.745 -1.303 CAL DRX 16 DRX OAX OAX O 0 1 N N N 63.625 58.797 -7.642 6.282 -2.570 -0.952 OAX DRX 17 DRX NAK NAK N 0 1 N N N 61.885 57.331 -7.221 5.103 -4.563 -1.370 NAK DRX 18 DRX CAW CAW C 0 1 Y N N 61.382 57.057 -8.470 3.784 -4.234 -1.054 CAW DRX 19 DRX CAV CAV C 0 1 Y N N 60.216 56.212 -8.475 2.778 -5.192 -1.178 CAV DRX 20 DRX CAU CAU C 0 1 Y N N 59.610 55.856 -9.724 1.446 -4.877 -0.863 CAU DRX 21 DRX CAT CAT C 0 1 Y N N 58.451 55.025 -9.746 0.420 -5.829 -0.982 CAT DRX 22 DRX CAS CAS C 0 1 Y N N 57.852 54.679 -11.007 -0.898 -5.498 -0.665 CAS DRX 23 DRX CAF CAF C 0 1 Y N N 58.407 55.166 -12.234 -1.208 -4.214 -0.226 CAF DRX 24 DRX CAG CAG C 0 1 Y N N 59.571 56.002 -12.225 -0.202 -3.256 -0.103 CAG DRX 25 DRX CAH CAH C 0 1 Y N N 60.176 56.353 -10.970 1.130 -3.571 -0.417 CAH DRX 26 DRX CAI CAI C 0 1 Y N N 61.333 57.185 -10.974 2.156 -2.620 -0.299 CAI DRX 27 DRX CAJ CAJ C 0 1 Y N N 61.925 57.536 -9.718 3.474 -2.950 -0.616 CAJ DRX 28 DRX HAP HAP H 0 1 N N N 62.007 57.606 -2.653 7.634 -7.378 -2.242 HAP DRX 29 DRX HBB HBB H 0 1 N N N 60.976 60.686 0.257 9.455 -10.146 0.503 HBB DRX 30 DRX HBA HBA H 0 1 N N N 61.792 62.507 -1.274 10.008 -8.297 2.036 HBA DRX 31 DRX HAY HAY H 0 1 N N N 63.914 60.803 -6.349 8.589 -3.288 0.644 HAY DRX 32 DRX HAM HAM H 0 1 N N N 62.513 57.479 -4.808 7.219 -5.240 -2.470 HAM DRX 33 DRX HOAB HOAB H 0 0 N N N 66.190 59.125 -4.781 8.316 -2.328 -4.506 HOAB DRX 34 DRX HOAC HOAC H 0 0 N N N 65.186 56.043 -3.695 10.552 -4.125 -3.615 HOAC DRX 35 DRX HNAK HNAK H 0 0 N N N 61.412 56.886 -6.461 5.266 -5.525 -1.688 HNAK DRX 36 DRX HAV HAV H 0 1 N N N 59.802 55.850 -7.546 3.031 -6.194 -1.522 HAV DRX 37 DRX HAT HAT H 0 1 N N N 58.027 54.658 -8.823 0.639 -6.839 -1.323 HAT DRX 38 DRX HAS HAS H 0 1 N N N 56.977 54.047 -11.029 -1.682 -6.244 -0.762 HAS DRX 39 DRX HAF HAF H 0 1 N N N 57.945 54.901 -13.173 -2.234 -3.957 0.019 HAF DRX 40 DRX HAG HAG H 0 1 N N N 59.989 56.365 -13.152 -0.467 -2.259 0.242 HAG DRX 41 DRX HAI HAI H 0 1 N N N 61.754 57.542 -11.902 1.936 -1.610 0.042 HAI DRX 42 DRX HAJ HAJ H 0 1 N N N 62.797 58.173 -9.705 4.250 -2.195 -0.516 HAJ DRX 43 # 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 DRX CAO CAN SING Y N 1 DRX CAO CAZ DOUB Y N 2 DRX CAO CAP SING Y N 3 DRX CAP CAQ DOUB Y N 4 DRX CAP HAP SING N N 5 DRX CAQ CBB SING Y N 6 DRX CAQ CLR SING N N 7 DRX CBB CBA DOUB Y N 8 DRX CBB HBB SING N N 9 DRX CBA CAZ SING Y N 10 DRX CBA HBA SING N N 11 DRX CAZ SBC SING Y N 12 DRX SBC CAY SING Y N 13 DRX CAY CAN DOUB Y N 14 DRX CAY HAY SING N N 15 DRX CAN CAM SING N N 16 DRX CAM CAL SING N N 17 DRX CAM PAD SING N N 18 DRX CAM HAM SING N N 19 DRX PAD OAE DOUB N N 20 DRX PAD OAB SING N N 21 DRX PAD OAC SING N N 22 DRX OAB HOAB SING N N 23 DRX OAC HOAC SING N N 24 DRX CAL OAX DOUB N N 25 DRX CAL NAK SING N N 26 DRX NAK CAW SING N N 27 DRX NAK HNAK SING N N 28 DRX CAW CAJ DOUB Y N 29 DRX CAW CAV SING Y N 30 DRX CAV CAU DOUB Y N 31 DRX CAV HAV SING N N 32 DRX CAU CAH SING Y N 33 DRX CAU CAT SING Y N 34 DRX CAT CAS DOUB Y N 35 DRX CAT HAT SING N N 36 DRX CAS CAF SING Y N 37 DRX CAS HAS SING N N 38 DRX CAF CAG DOUB Y N 39 DRX CAF HAF SING N N 40 DRX CAG CAH SING Y N 41 DRX CAG HAG SING N N 42 DRX CAH CAI DOUB Y N 43 DRX CAI CAJ SING Y N 44 DRX CAI HAI SING N N 45 DRX CAJ HAJ SING N N 46 # 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 DRX SMILES ACDLabs 10.04 "O=C(Nc2cc1ccccc1cc2)C(c3c4cc(Cl)ccc4sc3)P(=O)(O)O" DRX SMILES_CANONICAL CACTVS 3.341 "O[P](O)(=O)[C@H](C(=O)Nc1ccc2ccccc2c1)c3csc4ccc(Cl)cc34" DRX SMILES CACTVS 3.341 "O[P](O)(=O)[CH](C(=O)Nc1ccc2ccccc2c1)c3csc4ccc(Cl)cc34" DRX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2cc(ccc2c1)NC(=O)[C@H](c3csc4c3cc(cc4)Cl)P(=O)(O)O" DRX SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2cc(ccc2c1)NC(=O)C(c3csc4c3cc(cc4)Cl)P(=O)(O)O" DRX InChI InChI 1.03 "InChI=1S/C20H15ClNO4PS/c21-14-6-8-18-16(10-14)17(11-28-18)19(27(24,25)26)20(23)22-15-7-5-12-3-1-2-4-13(12)9-15/h1-11,19H,(H,22,23)(H2,24,25,26)/t19-/m0/s1" DRX InChIKey InChI 1.03 HUJXISJLAPAFBO-IBGZPJMESA-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 DRX "SYSTEMATIC NAME" ACDLabs 10.04 "[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid" DRX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-(naphthalen-2-ylamino)-2-oxo-ethyl]phosphonic 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 DRX "Create component" 2006-08-01 PDBJ DRX "Modify descriptor" 2011-06-04 RCSB #