data_6X1 # _chem_comp.id 6X1 _chem_comp.name "2-{[(3,5-dichlorophenyl)carbamoyl]amino}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 Cl2 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-03 _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 325.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6X1 _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 3KVK _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 6X1 CAA CAA C 0 1 Y N N -3.341 38.100 -2.358 2.943 -0.071 0.582 CAA 6X1 1 6X1 CAB CAB C 0 1 Y N N -2.588 38.822 -3.280 4.146 0.205 -0.086 CAB 6X1 2 6X1 NAC NAC N 0 1 N N N -4.061 37.066 -2.795 1.860 0.797 0.460 NAC 6X1 3 6X1 CAD CAD C 0 1 Y N N -3.313 38.471 -1.015 2.835 -1.217 1.359 CAD 6X1 4 6X1 CAE CAE C 0 1 Y N N -1.807 39.897 -2.861 5.223 -0.677 0.040 CAE 6X1 5 6X1 CAF CAF C 0 1 N N N -2.571 38.411 -4.754 4.273 1.417 -0.914 CAF 6X1 6 6X1 CAG CAG C 0 1 N N N -4.787 36.238 -2.045 0.605 0.308 0.433 CAG 6X1 7 6X1 CAH CAH C 0 1 Y N N -2.535 39.545 -0.595 3.907 -2.078 1.473 CAH 6X1 8 6X1 CAI CAI C 0 1 Y N N -1.777 40.259 -1.518 5.097 -1.809 0.816 CAI 6X1 9 6X1 OAJ OAJ O 0 1 N N N -1.603 38.778 -5.455 3.368 2.227 -0.950 OAJ 6X1 10 6X1 OAK OAK O 0 1 N N N -3.530 37.737 -5.190 5.394 1.628 -1.632 OAK 6X1 11 6X1 NAL NAL N 0 1 N N N -5.423 35.277 -2.713 -0.437 1.137 0.223 NAL 6X1 12 6X1 OAM OAM O 0 1 N N N -4.880 36.366 -0.825 0.412 -0.881 0.596 OAM 6X1 13 6X1 CAN CAN C 0 1 Y N N -6.161 34.299 -2.187 -1.726 0.616 0.069 CAN 6X1 14 6X1 CAO CAO C 0 1 Y N N -6.787 33.416 -3.061 -2.833 1.392 0.386 CAO 6X1 15 6X1 CAP CAP C 0 1 Y N N -6.219 34.051 -0.816 -1.901 -0.677 -0.407 CAP 6X1 16 6X1 CAQ CAQ C 0 1 Y N N -7.468 32.300 -2.579 -4.106 0.875 0.232 CAQ 6X1 17 6X1 CAR CAR C 0 1 Y N N -6.889 32.932 -0.330 -3.176 -1.189 -0.559 CAR 6X1 18 6X1 CAS CAS C 0 1 Y N N -7.515 32.056 -1.211 -4.277 -0.415 -0.237 CAS 6X1 19 6X1 CLAT CLAT CL 0 0 N N N -8.303 31.251 -3.671 -5.490 1.846 0.628 CLAT 6X1 20 6X1 CLAU CLAU CL 0 0 N N N -6.959 32.606 1.367 -3.396 -2.805 -1.153 CLAU 6X1 21 6X1 HNAC HNAC H 0 0 N N N -4.055 36.896 -3.780 2.010 1.753 0.396 HNAC 6X1 22 6X1 HAD HAD H 0 1 N N N -3.900 37.920 -0.295 1.911 -1.434 1.875 HAD 6X1 23 6X1 HAE HAE H 0 1 N N N -1.223 40.451 -3.581 6.152 -0.472 -0.471 HAE 6X1 24 6X1 HAH HAH H 0 1 N N N -2.519 39.825 0.448 3.819 -2.968 2.079 HAH 6X1 25 6X1 HAI HAI H 0 1 N N N -1.168 41.090 -1.193 5.930 -2.489 0.911 HAI 6X1 26 6X1 HOAK HOAK H 0 0 N N N -3.399 37.559 -6.114 5.431 2.437 -2.160 HOAK 6X1 27 6X1 HNAL HNAL H 0 0 N N N -5.338 35.290 -3.709 -0.293 2.095 0.179 HNAL 6X1 28 6X1 HAO HAO H 0 1 N N N -6.745 33.598 -4.125 -2.699 2.399 0.752 HAO 6X1 29 6X1 HAP HAP H 0 1 N N N -5.741 34.732 -0.127 -1.043 -1.281 -0.658 HAP 6X1 30 6X1 HAS HAS H 0 1 N N N -8.036 31.189 -0.833 -5.273 -0.818 -0.356 HAS 6X1 31 # 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 6X1 CAB CAA DOUB Y N 1 6X1 NAC CAA SING N N 2 6X1 CAA CAD SING Y N 3 6X1 CAF CAB SING N N 4 6X1 CAB CAE SING Y N 5 6X1 NAC CAG SING N N 6 6X1 NAC HNAC SING N N 7 6X1 CAD CAH DOUB Y N 8 6X1 CAD HAD SING N N 9 6X1 CAE CAI DOUB Y N 10 6X1 CAE HAE SING N N 11 6X1 OAJ CAF DOUB N N 12 6X1 OAK CAF SING N N 13 6X1 NAL CAG SING N N 14 6X1 CAG OAM DOUB N N 15 6X1 CAI CAH SING Y N 16 6X1 CAH HAH SING N N 17 6X1 CAI HAI SING N N 18 6X1 OAK HOAK SING N N 19 6X1 NAL CAN SING N N 20 6X1 NAL HNAL SING N N 21 6X1 CAO CAN DOUB Y N 22 6X1 CAN CAP SING Y N 23 6X1 CAO CAQ SING Y N 24 6X1 CAO HAO SING N N 25 6X1 CAP CAR DOUB Y N 26 6X1 CAP HAP SING N N 27 6X1 CLAT CAQ SING N N 28 6X1 CAQ CAS DOUB Y N 29 6X1 CAS CAR SING Y N 30 6X1 CAR CLAU SING N N 31 6X1 CAS HAS SING N N 32 # 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 6X1 SMILES_CANONICAL CACTVS 3.352 "OC(=O)c1ccccc1NC(=O)Nc2cc(Cl)cc(Cl)c2" 6X1 SMILES CACTVS 3.352 "OC(=O)c1ccccc1NC(=O)Nc2cc(Cl)cc(Cl)c2" 6X1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)C(=O)O)NC(=O)Nc2cc(cc(c2)Cl)Cl" 6X1 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)C(=O)O)NC(=O)Nc2cc(cc(c2)Cl)Cl" 6X1 InChI InChI 1.03 "InChI=1S/C14H10Cl2N2O3/c15-8-5-9(16)7-10(6-8)17-14(21)18-12-4-2-1-3-11(12)13(19)20/h1-7H,(H,19,20)(H2,17,18,21)" 6X1 InChIKey InChI 1.03 PIWYMPXOKMFVER-UHFFFAOYSA-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 6X1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[(3,5-dichlorophenyl)carbamoylamino]benzoic 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 6X1 "Create component" 2009-12-03 RCSB 6X1 "Modify aromatic_flag" 2011-06-04 RCSB 6X1 "Modify descriptor" 2011-06-04 RCSB #