data_3B4 # _chem_comp.id 3B4 _chem_comp.name "2-(cyclohexylamino)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-06 _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 219.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3B4 _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 3B4P _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 3B4 CAJ CAJ C 0 1 N N N 41.784 0.065 92.867 -2.198 0.504 -1.047 CAJ 3B4 1 3B4 CAH CAH C 0 1 N N N 42.250 -1.375 92.786 -3.630 0.989 -0.810 CAH 3B4 2 3B4 CAG CAG C 0 1 N N N 41.100 -2.278 92.279 -4.485 -0.175 -0.304 CAG 3B4 3 3B4 CAI CAI C 0 1 N N N 40.500 -1.831 91.018 -3.902 -0.704 1.008 CAI 3B4 4 3B4 CAK CAK C 0 1 N N N 40.217 -0.318 91.004 -2.470 -1.188 0.771 CAK 3B4 5 3B4 CAP CAP C 0 1 N N N 41.420 0.553 91.572 -1.615 -0.025 0.265 CAP 3B4 6 3B4 NAL NAL N 0 1 N N N 40.863 1.965 91.676 -0.244 -0.489 0.038 NAL 3B4 7 3B4 CAN CAN C 0 1 Y N N 41.555 2.920 92.413 0.811 0.412 0.086 CAN 3B4 8 3B4 CAE CAE C 0 1 Y N N 42.864 3.170 92.024 0.562 1.771 0.236 CAE 3B4 9 3B4 CAC CAC C 0 1 Y N N 43.589 4.118 92.680 1.613 2.665 0.284 CAC 3B4 10 3B4 CAD CAD C 0 1 Y N N 43.042 4.816 93.729 2.921 2.217 0.184 CAD 3B4 11 3B4 CAF CAF C 0 1 Y N N 41.720 4.610 94.117 3.187 0.874 0.035 CAF 3B4 12 3B4 CAO CAO C 0 1 Y N N 40.956 3.627 93.468 2.135 -0.045 -0.009 CAO 3B4 13 3B4 CAM CAM C 0 1 N N N 39.521 3.371 93.869 2.413 -1.483 -0.162 CAM 3B4 14 3B4 OAB OAB O 0 1 N N N 39.153 3.862 94.927 3.685 -1.930 -0.139 OAB 3B4 15 3B4 OAA OAA O 0 1 N N N 38.787 2.753 93.123 1.497 -2.267 -0.308 OAA 3B4 16 3B4 HAJ HAJ H 0 1 N N N 42.600 0.684 93.268 -2.203 -0.294 -1.790 HAJ 3B4 17 3B4 HAJA HAJA H 0 0 N N N 40.904 0.116 93.525 -1.589 1.333 -1.408 HAJA 3B4 18 3B4 HAH HAH H 0 1 N N N 43.099 -1.443 92.090 -3.625 1.786 -0.067 HAH 3B4 19 3B4 HAHA HAHA H 0 0 N N N 42.558 -1.711 93.787 -4.046 1.365 -1.744 HAHA 3B4 20 3B4 HAG HAG H 0 1 N N N 41.506 -3.288 92.122 -5.505 0.170 -0.135 HAG 3B4 21 3B4 HAGA HAGA H 0 0 N N N 40.307 -2.244 93.041 -4.490 -0.972 -1.047 HAGA 3B4 22 3B4 HAI HAI H 0 1 N N N 41.197 -2.063 90.199 -3.897 0.094 1.751 HAI 3B4 23 3B4 HAIA HAIA H 0 0 N N N 39.539 -2.354 90.899 -4.511 -1.533 1.369 HAIA 3B4 24 3B4 HAK HAK H 0 1 N N N 40.033 -0.012 89.963 -2.054 -1.565 1.706 HAK 3B4 25 3B4 HAKA HAKA H 0 0 N N N 39.348 -0.141 91.655 -2.475 -1.986 0.028 HAKA 3B4 26 3B4 HAP HAP H 0 1 N N N 42.316 0.512 90.936 -1.610 0.773 1.008 HAP 3B4 27 3B4 HNAL HNAL H 0 0 N N N 40.812 2.316 90.741 -0.073 -1.426 -0.147 HNAL 3B4 28 3B4 HAE HAE H 0 1 N N N 43.304 2.617 91.207 -0.454 2.128 0.314 HAE 3B4 29 3B4 HAC HAC H 0 1 N N N 44.604 4.323 92.372 1.414 3.720 0.400 HAC 3B4 30 3B4 HAD HAD H 0 1 N N N 43.646 5.536 94.261 3.735 2.925 0.222 HAD 3B4 31 3B4 HAF HAF H 0 1 N N N 41.287 5.201 94.910 4.208 0.531 -0.043 HAF 3B4 32 3B4 HOAB HOAB H 0 0 N N N 38.229 3.681 95.056 3.817 -2.882 -0.243 HOAB 3B4 33 # 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 3B4 CAP CAJ SING N N 1 3B4 CAH CAJ SING N N 2 3B4 CAJ HAJ SING N N 3 3B4 CAJ HAJA SING N N 4 3B4 CAG CAH SING N N 5 3B4 CAH HAH SING N N 6 3B4 CAH HAHA SING N N 7 3B4 CAI CAG SING N N 8 3B4 CAG HAG SING N N 9 3B4 CAG HAGA SING N N 10 3B4 CAK CAI SING N N 11 3B4 CAI HAI SING N N 12 3B4 CAI HAIA SING N N 13 3B4 CAK CAP SING N N 14 3B4 CAK HAK SING N N 15 3B4 CAK HAKA SING N N 16 3B4 CAP NAL SING N N 17 3B4 CAP HAP SING N N 18 3B4 NAL CAN SING N N 19 3B4 NAL HNAL SING N N 20 3B4 CAE CAN DOUB Y N 21 3B4 CAN CAO SING Y N 22 3B4 CAE CAC SING Y N 23 3B4 CAE HAE SING N N 24 3B4 CAC CAD DOUB Y N 25 3B4 CAC HAC SING N N 26 3B4 CAD CAF SING Y N 27 3B4 CAD HAD SING N N 28 3B4 CAO CAF DOUB Y N 29 3B4 CAF HAF SING N N 30 3B4 CAO CAM SING N N 31 3B4 OAA CAM DOUB N N 32 3B4 CAM OAB SING N N 33 3B4 OAB HOAB 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 3B4 SMILES ACDLabs 10.04 "O=C(O)c2c(NC1CCCCC1)cccc2" 3B4 SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1ccccc1NC2CCCCC2" 3B4 SMILES CACTVS 3.341 "OC(=O)c1ccccc1NC2CCCCC2" 3B4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)O)NC2CCCCC2" 3B4 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)O)NC2CCCCC2" 3B4 InChI InChI 1.03 "InChI=1S/C13H17NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2,(H,15,16)" 3B4 InChIKey InChI 1.03 JSXMFCCPQQJLCR-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 3B4 "SYSTEMATIC NAME" ACDLabs 10.04 "2-(cyclohexylamino)benzoic acid" 3B4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(cyclohexylamino)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 3B4 "Create component" 2007-11-06 RCSB 3B4 "Modify aromatic_flag" 2011-06-04 RCSB 3B4 "Modify descriptor" 2011-06-04 RCSB #