data_AOD # _chem_comp.id AOD _chem_comp.name "5-bromo-2-{[(1S,3R)-3-carboxycyclohexyl]amino}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 Br N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-16 _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 342.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AOD _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 3JUM _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 AOD OAA OAA O 0 1 N N N 38.850 3.743 95.227 2.002 3.636 0.208 OAA AOD 1 AOD OAB OAB O 0 1 N N N 43.626 -2.743 90.432 -6.803 -0.770 -1.001 OAB AOD 2 AOD OAC OAC O 0 1 N N N 38.465 2.603 93.219 -0.103 3.015 0.549 OAC AOD 3 AOD OAD OAD O 0 1 N N N 44.504 -1.878 92.432 -5.720 1.157 -0.987 OAD AOD 4 AOD BRAE BRAE BR 0 0 N N N 43.753 5.923 94.423 4.857 -0.968 -0.321 BRAE AOD 5 AOD CAF CAF C 0 1 Y N N 43.292 3.857 92.636 2.050 -1.411 -0.134 CAF AOD 6 AOD CAG CAG C 0 1 Y N N 42.512 2.887 91.978 0.727 -1.046 0.005 CAG AOD 7 AOD CAH CAH C 0 1 Y N N 41.493 4.333 94.121 2.730 0.884 0.019 CAH AOD 8 AOD CAI CAI C 0 1 N N N 39.689 -2.037 92.127 -3.313 -2.097 1.366 CAI AOD 9 AOD CAJ CAJ C 0 1 N N N 39.504 -0.598 91.684 -2.209 -1.047 1.505 CAJ AOD 10 AOD CAK CAK C 0 1 N N N 41.010 -2.624 91.694 -4.615 -1.415 0.943 CAK AOD 11 AOD CAL CAL C 0 1 N N N 41.938 -0.240 91.835 -3.305 0.339 -0.262 CAL AOD 12 AOD NAM NAM N 0 1 N N N 40.454 1.716 91.739 -0.945 0.662 0.295 NAM AOD 13 AOD CAN CAN C 0 1 N N N 39.245 3.197 93.966 1.046 2.692 0.319 CAN AOD 14 AOD CAO CAO C 0 1 N N N 43.537 -2.093 91.702 -5.692 -0.039 -0.817 CAO AOD 15 AOD CAP CAP C 0 1 Y N N 42.777 4.576 93.673 3.049 -0.449 -0.128 CAP AOD 16 AOD CAQ CAQ C 0 1 Y N N 41.215 2.634 92.420 0.386 0.293 0.154 CAQ AOD 17 AOD CAR CAR C 0 1 Y N N 40.655 3.351 93.478 1.394 1.270 0.161 CAR AOD 18 AOD CAS CAS C 0 1 N N S 40.591 0.303 92.110 -2.003 -0.343 0.162 CAS AOD 19 AOD CAT CAT C 0 1 N N R 42.168 -1.695 92.098 -4.409 -0.711 -0.400 CAT AOD 20 AOD HAF HAF H 0 1 N N N 44.308 4.033 92.316 2.310 -2.453 -0.245 HAF AOD 21 AOD HAG HAG H 0 1 N N N 42.916 2.343 91.137 -0.045 -1.802 -0.000 HAG AOD 22 AOD HAH HAH H 0 1 N N N 41.111 4.887 94.966 3.511 1.630 0.023 HAH AOD 23 AOD HAI HAI H 0 1 N N N 39.641 -2.069 93.225 -3.025 -2.830 0.613 HAI AOD 24 AOD HAIA HAIA H 0 0 N N N 38.882 -2.640 91.686 -3.460 -2.598 2.323 HAIA AOD 25 AOD HAJ HAJ H 0 1 N N N 39.461 -0.583 90.585 -2.497 -0.314 2.259 HAJ AOD 26 AOD HAJA HAJA H 0 0 N N N 38.564 -0.226 92.118 -1.281 -1.533 1.806 HAJA AOD 27 AOD HAK HAK H 0 1 N N N 41.146 -3.602 92.178 -5.402 -2.163 0.844 HAK AOD 28 AOD HAKA HAKA H 0 0 N N N 41.010 -2.746 90.601 -4.903 -0.682 1.696 HAKA AOD 29 AOD HAL HAL H 0 1 N N N 42.136 -0.075 90.766 -3.593 1.072 0.492 HAL AOD 30 AOD HALA HALA H 0 0 N N N 42.641 0.314 92.474 -3.158 0.840 -1.218 HALA AOD 31 AOD HNAM HNAM H 0 0 N N N 39.497 1.963 91.893 -1.175 1.586 0.481 HNAM AOD 32 AOD HAS HAS H 0 1 N N N 40.470 0.326 93.203 -1.714 -1.076 -0.592 HAS AOD 33 AOD HAT HAT H 0 1 N N N 42.139 -1.849 93.187 -4.121 -1.444 -1.154 HAT AOD 34 AOD H15 H15 H 0 1 N N N 37.927 3.571 95.372 1.725 4.556 0.319 H15 AOD 35 AOD H16 H16 H 0 1 N N N 44.531 -2.972 90.256 -7.602 -0.294 -1.268 H16 AOD 36 # 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 AOD OAA CAN SING N N 1 AOD OAB CAO SING N N 2 AOD OAC CAN DOUB N N 3 AOD OAD CAO DOUB N N 4 AOD BRAE CAP SING N N 5 AOD CAF CAG DOUB Y N 6 AOD CAF CAP SING Y N 7 AOD CAF HAF SING N N 8 AOD CAG CAQ SING Y N 9 AOD CAG HAG SING N N 10 AOD CAH CAP DOUB Y N 11 AOD CAH CAR SING Y N 12 AOD CAH HAH SING N N 13 AOD CAI CAJ SING N N 14 AOD CAI CAK SING N N 15 AOD CAI HAI SING N N 16 AOD CAI HAIA SING N N 17 AOD CAJ CAS SING N N 18 AOD CAJ HAJ SING N N 19 AOD CAJ HAJA SING N N 20 AOD CAK CAT SING N N 21 AOD CAK HAK SING N N 22 AOD CAK HAKA SING N N 23 AOD CAL CAS SING N N 24 AOD CAL CAT SING N N 25 AOD CAL HAL SING N N 26 AOD CAL HALA SING N N 27 AOD NAM CAQ SING N N 28 AOD NAM CAS SING N N 29 AOD NAM HNAM SING N N 30 AOD CAN CAR SING N N 31 AOD CAO CAT SING N N 32 AOD CAQ CAR DOUB Y N 33 AOD CAS HAS SING N N 34 AOD CAT HAT SING N N 35 AOD OAA H15 SING N N 36 AOD OAB H16 SING N N 37 # 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 AOD SMILES ACDLabs 11.02 "O=C(O)c2c(NC1CC(C(=O)O)CCC1)ccc(Br)c2" AOD SMILES_CANONICAL CACTVS 3.352 "OC(=O)[C@@H]1CCC[C@@H](C1)Nc2ccc(Br)cc2C(O)=O" AOD SMILES CACTVS 3.352 "OC(=O)[CH]1CCC[CH](C1)Nc2ccc(Br)cc2C(O)=O" AOD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1Br)C(=O)O)N[C@H]2CCC[C@H](C2)C(=O)O" AOD SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1Br)C(=O)O)NC2CCCC(C2)C(=O)O" AOD InChI InChI 1.03 "InChI=1S/C14H16BrNO4/c15-9-4-5-12(11(7-9)14(19)20)16-10-3-1-2-8(6-10)13(17)18/h4-5,7-8,10,16H,1-3,6H2,(H,17,18)(H,19,20)/t8-,10+/m1/s1" AOD InChIKey InChI 1.03 RFGYIFBSBOAUHB-SCZZXKLOSA-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 AOD "SYSTEMATIC NAME" ACDLabs 11.02 "5-bromo-2-{[(1S,3R)-3-carboxycyclohexyl]amino}benzoic acid" AOD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "5-bromo-2-[[(1S,3R)-3-carboxycyclohexyl]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 AOD "Create component" 2009-09-16 RCSB AOD "Modify aromatic_flag" 2011-06-04 RCSB AOD "Modify descriptor" 2011-06-04 RCSB #