data_DCV # _chem_comp.id DCV _chem_comp.name "[(1R)-3-[acetyl(hydroxy)amino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 Cl2 N O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-05 _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 342.112 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DCV _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 3RAS _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 DCV C1 C1 C 0 1 N N N 39.012 -21.398 9.253 4.174 -1.749 0.257 C1 DCV 1 DCV N1 N1 N 0 1 N N N 37.617 -20.904 9.298 2.845 -1.975 0.255 N1 DCV 2 DCV O1 O1 O 0 1 N N N 39.267 -22.209 8.494 4.619 -0.753 0.787 O1 DCV 3 DCV CL1 CL1 CL 0 0 N N N 35.393 -13.590 7.794 -2.921 -1.441 -1.864 CL1 DCV 4 DCV C2 C2 C 0 1 N N N 37.192 -19.867 10.260 1.938 -1.014 0.887 C2 DCV 5 DCV O2 O2 O 0 1 N N N 36.631 -21.439 8.406 2.326 -3.141 -0.359 O2 DCV 6 DCV CL2 CL2 CL 0 0 N N N 32.169 -14.035 7.005 -4.671 -1.263 0.715 CL2 DCV 7 DCV C3 C3 C 0 1 N N N 36.493 -18.766 9.407 1.799 0.220 -0.007 C3 DCV 8 DCV C4 C4 C 0 1 N N R 35.199 -18.380 10.121 0.809 1.200 0.627 C4 DCV 9 DCV C5 C5 C 0 1 N N N 40.079 -20.862 10.184 5.107 -2.737 -0.393 C5 DCV 10 DCV PA1 PA1 P 0 1 N N N 35.130 -18.035 11.755 0.768 2.739 -0.350 PA1 DCV 11 DCV CAC CAC C 0 1 Y N N 34.520 -17.273 9.295 -0.565 0.582 0.648 CAC DCV 12 DCV CAD CAD C 0 1 Y N N 33.146 -17.432 8.939 -1.342 0.665 1.788 CAD DCV 13 DCV CAE CAE C 0 1 Y N N 35.202 -16.059 8.921 -1.050 -0.064 -0.474 CAE DCV 14 DCV CAF CAF C 0 1 Y N N 32.451 -16.410 8.232 -2.603 0.099 1.810 CAF DCV 15 DCV CAG CAG C 0 1 Y N N 34.501 -15.024 8.204 -2.312 -0.631 -0.454 CAG DCV 16 DCV CAH CAH C 0 1 Y N N 33.113 -15.207 7.860 -3.088 -0.552 0.689 CAH DCV 17 DCV OP1 OP1 O 0 1 N N N 36.399 -17.310 12.177 -0.370 3.716 0.236 OP1 DCV 18 DCV OP2 OP2 O 0 1 N N N 35.009 -19.334 12.537 2.200 3.469 -0.262 OP2 DCV 19 DCV OP3 OP3 O 0 1 N N N 33.944 -17.174 12.091 0.463 2.419 -1.762 OP3 DCV 20 DCV H2 H2 H 0 1 N N N 36.497 -20.285 11.003 0.960 -1.474 1.025 H2 DCV 21 DCV H2A H2A H 0 1 N N N 38.059 -19.454 10.797 2.340 -0.717 1.855 H2A DCV 22 DCV HO2 HO2 H 0 1 N N N 37.030 -22.099 7.852 1.363 -3.216 -0.310 HO2 DCV 23 DCV H3 H3 H 0 1 N N N 37.149 -17.888 9.312 2.770 0.703 -0.113 H3 DCV 24 DCV H3A H3A H 0 1 N N N 36.269 -19.152 8.402 1.434 -0.081 -0.989 H3A DCV 25 DCV H4 H4 H 0 1 N N N 34.675 -19.347 10.159 1.122 1.425 1.646 H4 DCV 26 DCV H5 H5 H 0 1 N N N 41.032 -21.372 9.982 4.530 -3.564 -0.808 H5 DCV 27 DCV H5A H5A H 0 1 N N N 40.200 -19.781 10.019 5.661 -2.244 -1.192 H5A DCV 28 DCV H5B H5B H 0 1 N N N 39.780 -21.043 11.227 5.807 -3.120 0.350 H5B DCV 29 DCV HAD HAD H 0 1 N N N 32.627 -18.340 9.210 -0.964 1.173 2.663 HAD DCV 30 DCV HAE HAE H 0 1 N N N 36.242 -15.925 9.179 -0.444 -0.125 -1.366 HAE DCV 31 DCV HAF HAF H 0 1 N N N 31.411 -16.549 7.976 -3.209 0.164 2.701 HAF DCV 32 DCV HOP1 HOP1 H 0 0 N N N 36.172 -16.471 12.561 -1.260 3.340 0.214 HOP1 DCV 33 DCV HOP2 HOP2 H 0 0 N N N 34.217 -19.316 13.061 2.938 2.926 -0.570 HOP2 DCV 34 # 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 DCV O1 C1 DOUB N N 1 DCV C1 N1 SING N N 2 DCV C1 C5 SING N N 3 DCV O2 N1 SING N N 4 DCV N1 C2 SING N N 5 DCV CL1 CAG SING N N 6 DCV C3 C2 SING N N 7 DCV C2 H2 SING N N 8 DCV C2 H2A SING N N 9 DCV O2 HO2 SING N N 10 DCV CL2 CAH SING N N 11 DCV C3 C4 SING N N 12 DCV C3 H3 SING N N 13 DCV C3 H3A SING N N 14 DCV CAC C4 SING N N 15 DCV C4 PA1 SING N N 16 DCV C4 H4 SING N N 17 DCV C5 H5 SING N N 18 DCV C5 H5A SING N N 19 DCV C5 H5B SING N N 20 DCV PA1 OP3 DOUB N N 21 DCV PA1 OP1 SING N N 22 DCV PA1 OP2 SING N N 23 DCV CAE CAC DOUB Y N 24 DCV CAD CAC SING Y N 25 DCV CAF CAD DOUB Y N 26 DCV CAD HAD SING N N 27 DCV CAG CAE SING Y N 28 DCV CAE HAE SING N N 29 DCV CAH CAF SING Y N 30 DCV CAF HAF SING N N 31 DCV CAH CAG DOUB Y N 32 DCV OP1 HOP1 SING N N 33 DCV OP2 HOP2 SING N N 34 # 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 DCV SMILES ACDLabs 12.01 "Clc1ccc(cc1Cl)C(CCN(O)C(=O)C)P(=O)(O)O" DCV SMILES_CANONICAL CACTVS 3.370 "CC(=O)N(O)CC[C@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O" DCV SMILES CACTVS 3.370 "CC(=O)N(O)CC[CH](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O" DCV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)N(CC[C@H](c1ccc(c(c1)Cl)Cl)P(=O)(O)O)O" DCV SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)N(CCC(c1ccc(c(c1)Cl)Cl)P(=O)(O)O)O" DCV InChI InChI 1.03 "InChI=1S/C11H14Cl2NO5P/c1-7(15)14(16)5-4-11(20(17,18)19)8-2-3-9(12)10(13)6-8/h2-3,6,11,16H,4-5H2,1H3,(H2,17,18,19)/t11-/m1/s1" DCV InChIKey InChI 1.03 ABGCTQYLJZGMBM-LLVKDONJSA-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 DCV "SYSTEMATIC NAME" ACDLabs 12.01 "[(1R)-3-[acetyl(hydroxy)amino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid" DCV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(1R)-1-(3,4-dichlorophenyl)-3-[ethanoyl(hydroxy)amino]propyl]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 DCV "Create component" 2011-04-05 RCSB DCV "Modify aromatic_flag" 2011-06-04 RCSB DCV "Modify descriptor" 2011-06-04 RCSB #