data_CJZ # _chem_comp.id CJZ _chem_comp.name "2-[(3,5-dichloro-4-hydroxyphenyl)amino]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H9 Cl2 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-17 _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 298.121 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CJZ _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 3M1O _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 CJZ OAA OAA O 0 1 N N N 0.905 0.795 -28.194 -2.708 -0.520 2.748 OAA CJZ 1 CJZ OAB OAB O 0 1 N N N 0.013 0.004 -30.061 -1.195 0.918 1.992 OAB CJZ 2 CJZ OAC OAC O 0 1 N N N 0.003 0.000 -20.364 3.780 -1.224 -0.066 OAC CJZ 3 CJZ CLAD CLAD CL 0 0 N N N -0.019 -2.729 -21.595 4.133 1.706 0.038 CLAD CJZ 4 CJZ CLAE CLAE CL 0 0 N N N 0.019 2.729 -21.595 1.392 -2.946 -0.305 CLAE CJZ 5 CJZ CAF CAF C 0 1 Y N N -2.734 -2.374 -27.018 -3.926 0.239 -2.103 CAF CJZ 6 CJZ CAG CAG C 0 1 Y N N -2.624 -2.367 -28.391 -4.546 -0.432 -1.061 CAG CJZ 7 CJZ CAH CAH C 0 1 Y N N -1.905 -1.599 -26.187 -2.738 0.910 -1.893 CAH CJZ 8 CJZ CAI CAI C 0 1 Y N N -1.648 -1.561 -28.875 -3.984 -0.437 0.197 CAI CJZ 9 CJZ CAJ CAJ C 0 1 Y N N -0.012 -1.173 -23.823 1.441 1.562 -0.202 CAJ CJZ 10 CJZ CAK CAK C 0 1 Y N N 0.001 1.168 -23.826 0.225 -0.506 -0.371 CAK CJZ 11 CJZ NAL NAL N 0 1 N N N -0.034 -0.006 -25.899 -0.964 1.596 -0.417 NAL CJZ 12 CJZ CAM CAM C 0 1 N N N 0.123 0.052 -28.807 -2.175 0.237 1.768 CAM CJZ 13 CJZ CAN CAN C 0 1 Y N N -0.013 -0.005 -24.530 0.237 0.882 -0.330 CAN CJZ 14 CJZ CAO CAO C 0 1 Y N N -0.014 -1.194 -22.424 2.627 0.857 -0.115 CAO CJZ 15 CJZ CAP CAP C 0 1 Y N N 0.010 1.194 -22.425 1.410 -1.210 -0.274 CAP CJZ 16 CJZ CAQ CAQ C 0 1 Y N N 0.000 0.000 -21.703 2.613 -0.530 -0.151 CAQ CJZ 17 CJZ CAR CAR C 0 1 Y N N -0.905 -0.765 -26.690 -2.158 0.922 -0.631 CAR CJZ 18 CJZ CAS CAS C 0 1 Y N N -0.850 -0.779 -28.095 -2.782 0.238 0.426 CAS CJZ 19 CJZ HOAA HOAA H 0 0 N N N 1.401 1.315 -28.815 -2.275 -0.488 3.612 HOAA CJZ 20 CJZ HOAC HOAC H 0 0 N N N 0.013 0.895 -20.047 4.040 -1.447 0.839 HOAC CJZ 21 CJZ HAF HAF H 0 1 N N N -3.487 -2.999 -26.561 -4.372 0.233 -3.086 HAF CJZ 22 CJZ HAG HAG H 0 1 N N N -3.264 -2.957 -29.031 -5.476 -0.953 -1.236 HAG CJZ 23 CJZ HAH HAH H 0 1 N N N -2.048 -1.651 -25.118 -2.259 1.426 -2.712 HAH CJZ 24 CJZ HAI HAI H 0 1 N N N -1.493 -1.537 -29.944 -4.473 -0.961 1.005 HAI CJZ 25 CJZ HAJ HAJ H 0 1 N N N -0.010 -2.110 -24.360 1.452 2.642 -0.174 HAJ CJZ 26 CJZ HAK HAK H 0 1 N N N 0.005 2.103 -24.367 -0.712 -1.035 -0.467 HAK CJZ 27 CJZ HNAL HNAL H 0 0 N N N 0.624 0.581 -26.371 -0.961 2.562 -0.329 HNAL CJZ 28 # 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 CJZ CAM OAA SING N N 1 CJZ OAA HOAA SING N N 2 CJZ OAB CAM DOUB N N 3 CJZ CAQ OAC SING N N 4 CJZ OAC HOAC SING N N 5 CJZ CAO CLAD SING N N 6 CJZ CAP CLAE SING N N 7 CJZ CAG CAF DOUB Y N 8 CJZ CAF CAH SING Y N 9 CJZ CAF HAF SING N N 10 CJZ CAI CAG SING Y N 11 CJZ CAG HAG SING N N 12 CJZ CAR CAH DOUB Y N 13 CJZ CAH HAH SING N N 14 CJZ CAI CAS DOUB Y N 15 CJZ CAI HAI SING N N 16 CJZ CAN CAJ DOUB Y N 17 CJZ CAJ CAO SING Y N 18 CJZ CAJ HAJ SING N N 19 CJZ CAN CAK SING Y N 20 CJZ CAK CAP DOUB Y N 21 CJZ CAK HAK SING N N 22 CJZ CAR NAL SING N N 23 CJZ NAL CAN SING N N 24 CJZ NAL HNAL SING N N 25 CJZ CAM CAS SING N N 26 CJZ CAO CAQ DOUB Y N 27 CJZ CAP CAQ SING Y N 28 CJZ CAS CAR SING Y N 29 # 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 CJZ SMILES ACDLabs 12.01 "Clc1cc(cc(Cl)c1O)Nc2ccccc2C(=O)O" CJZ SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1ccccc1Nc2cc(Cl)c(O)c(Cl)c2" CJZ SMILES CACTVS 3.370 "OC(=O)c1ccccc1Nc2cc(Cl)c(O)c(Cl)c2" CJZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)O)Cl" CJZ SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)O)Cl" CJZ InChI InChI 1.03 "InChI=1S/C13H9Cl2NO3/c14-9-5-7(6-10(15)12(9)17)16-11-4-2-1-3-8(11)13(18)19/h1-6,16-17H,(H,18,19)" CJZ InChIKey InChI 1.03 AKTRZQGZDAYEOG-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 CJZ "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(3,5-dichloro-4-hydroxyphenyl)amino]benzoic acid" CJZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[(3,5-dichloro-4-hydroxy-phenyl)amino]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 CJZ "Create component" 2010-03-17 RCSB CJZ "Modify aromatic_flag" 2011-06-04 RCSB CJZ "Modify descriptor" 2011-06-04 RCSB #