data_ZAB # _chem_comp.id ZAB _chem_comp.name "(3-{(Z)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-01 _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 269.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZAB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code ? _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 ZAB N N N 0 1 N N N 12.989 -1.403 2.743 -6.431 -0.695 -1.578 N ZAB 1 ZAB CA CA C 0 1 N N N 12.924 0.030 2.566 -6.112 -0.671 -0.145 CA ZAB 2 ZAB CB CB C 0 1 Y N N 13.722 0.676 3.673 -4.834 0.098 0.072 CB ZAB 3 ZAB CG2 CG2 C 0 1 Y N N 13.099 1.062 4.874 -4.879 1.463 0.294 CG2 ZAB 4 ZAB CD2 CD2 C 0 1 Y N N 13.862 1.633 5.908 -3.711 2.177 0.494 CD2 ZAB 5 ZAB CE CE C 0 1 Y N N 15.241 1.841 5.735 -2.492 1.532 0.473 CE ZAB 6 ZAB CD1 CD1 C 0 1 Y N N 15.857 1.430 4.540 -2.438 0.154 0.249 CD1 ZAB 7 ZAB CG1 CG1 C 0 1 Y N N 15.108 0.827 3.522 -3.623 -0.562 0.054 CG1 ZAB 8 ZAB NG NG N 0 1 N N N 17.210 1.624 4.346 -1.234 -0.492 0.226 NG ZAB 9 ZAB NI NI N 0 1 N N N 17.820 2.532 4.303 -0.143 0.170 0.411 NI ZAB 10 ZAB CI CI C 0 1 Y N N 17.590 3.836 3.886 1.061 -0.476 0.388 CI ZAB 11 ZAB CJ2 CJ2 C 0 1 Y N N 18.506 4.811 4.304 1.115 -1.854 0.164 CJ2 ZAB 12 ZAB CK2 CK2 C 0 1 Y N N 18.422 6.121 3.803 2.333 -2.499 0.142 CK2 ZAB 13 ZAB CL CL C 0 1 Y N N 17.405 6.464 2.902 3.502 -1.785 0.342 CL ZAB 14 ZAB CK1 CK1 C 0 1 Y N N 16.464 5.500 2.497 3.457 -0.420 0.565 CK1 ZAB 15 ZAB CJ1 CJ1 C 0 1 Y N N 16.560 4.180 2.985 2.246 0.240 0.583 CJ1 ZAB 16 ZAB CM CM C 0 1 N N N 15.364 5.898 1.526 4.735 0.349 0.782 CM ZAB 17 ZAB C C C 0 1 N N N 14.199 6.678 2.151 5.259 0.836 -0.544 C ZAB 18 ZAB O O O 0 1 N N N 14.261 7.034 3.329 6.395 1.549 -0.596 O ZAB 19 ZAB OXT OXT O 0 1 N N N 13.164 7.023 1.368 4.656 0.586 -1.561 OXT ZAB 20 ZAB HN1 1HN H 0 1 N N N 13.820 -1.639 3.247 -5.709 -1.239 -2.027 HN1 ZAB 21 ZAB HN2 2HN H 0 1 N N N 13.004 -1.850 1.848 -7.289 -1.217 -1.675 HN2 ZAB 22 ZAB HA2 2HA H 0 1 N N N 11.879 0.371 2.602 -6.923 -0.188 0.400 HA2 ZAB 23 ZAB HA3 3HA H 0 1 N N N 13.346 0.307 1.589 -5.988 -1.692 0.217 HA3 ZAB 24 ZAB HG2 HG2 H 0 1 N N N 12.036 0.920 5.002 -5.830 1.974 0.311 HG2 ZAB 25 ZAB HD2 HD2 H 0 1 N N N 13.387 1.912 6.837 -3.753 3.242 0.667 HD2 ZAB 26 ZAB HE HE H 0 1 N N N 15.823 2.313 6.513 -1.581 2.091 0.629 HE ZAB 27 ZAB HG1 HG1 H 0 1 N N N 15.596 0.479 2.624 -3.590 -1.627 -0.119 HG1 ZAB 28 ZAB HJ2 HJ2 H 0 1 N N N 19.279 4.555 5.013 0.203 -2.413 0.009 HJ2 ZAB 29 ZAB HK2 HK2 H 0 1 N N N 19.142 6.864 4.113 2.376 -3.564 -0.031 HK2 ZAB 30 ZAB HL HL H 0 1 N N N 17.343 7.471 2.517 4.453 -2.295 0.324 HL ZAB 31 ZAB HJ1 HJ1 H 0 1 N N N 15.846 3.434 2.669 2.212 1.305 0.757 HJ1 ZAB 32 ZAB HM2 2HM H 0 1 N N N 14.938 4.961 1.138 4.540 1.202 1.431 HM2 ZAB 33 ZAB HM3 3HM H 0 1 N N N 15.816 6.536 0.752 5.475 -0.301 1.248 HM3 ZAB 34 ZAB HXT HXT H 0 1 N N N 12.550 7.549 1.867 ? ? ? HXT ZAB 35 # 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 ZAB N CA SING N N 1 ZAB N HN1 SING N N 2 ZAB N HN2 SING N N 3 ZAB CA CB SING N N 4 ZAB CA HA2 SING N N 5 ZAB CA HA3 SING N N 6 ZAB CB CG2 SING Y N 7 ZAB CB CG1 DOUB Y N 8 ZAB CG2 CD2 DOUB Y N 9 ZAB CG2 HG2 SING N N 10 ZAB CD2 CE SING Y N 11 ZAB CD2 HD2 SING N N 12 ZAB CE CD1 DOUB Y N 13 ZAB CE HE SING N N 14 ZAB CD1 CG1 SING Y N 15 ZAB CD1 NG SING N N 16 ZAB CG1 HG1 SING N N 17 ZAB NG NI DOUB N N 18 ZAB NI CI SING N N 19 ZAB CI CJ2 SING Y N 20 ZAB CI CJ1 DOUB Y N 21 ZAB CJ2 CK2 DOUB Y N 22 ZAB CJ2 HJ2 SING N N 23 ZAB CK2 CL SING Y N 24 ZAB CK2 HK2 SING N N 25 ZAB CL CK1 DOUB Y N 26 ZAB CL HL SING N N 27 ZAB CK1 CJ1 SING Y N 28 ZAB CK1 CM SING N N 29 ZAB CJ1 HJ1 SING N N 30 ZAB CM C SING N N 31 ZAB CM HM2 SING N N 32 ZAB CM HM3 SING N N 33 ZAB C O DOUB N N 34 ZAB C OXT SING N N 35 ZAB OXT HXT SING N N 36 # 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 ZAB SMILES ACDLabs 10.04 "O=C(O)Cc2cccc(\N=N/c1cccc(c1)CN)c2" ZAB SMILES_CANONICAL CACTVS 3.341 "NCc1cccc(c1)N=Nc2cccc(CC(O)=O)c2" ZAB SMILES CACTVS 3.341 "NCc1cccc(c1)N=Nc2cccc(CC(O)=O)c2" ZAB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)N=Nc2cccc(c2)CN)CC(=O)O" ZAB SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)N=Nc2cccc(c2)CN)CC(=O)O" ZAB InChI InChI 1.03 "InChI=1S/C15H15N3O2/c16-10-12-4-2-6-14(8-12)18-17-13-5-1-3-11(7-13)9-15(19)20/h1-8H,9-10,16H2,(H,19,20)/b18-17-" ZAB InChIKey InChI 1.03 RHNJRPYVLIXHAK-ZCXUNETKSA-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 ZAB "SYSTEMATIC NAME" ACDLabs 10.04 "(3-{(Z)-[3-(aminomethyl)phenyl]diazenyl}phenyl)acetic acid" ZAB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[3-[3-(aminomethyl)phenyl]diazenylphenyl]ethanoic 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 ZAB "Create component" 2006-06-01 RCSB ZAB "Modify descriptor" 2011-06-04 RCSB #