data_EAB # _chem_comp.id EAB _chem_comp.name "(3-{(E)-[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 EAB _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 EAB N N N 0 1 N N N 17.180 4.332 0.463 -6.431 -0.695 -1.578 N EAB 1 EAB CA CA C 0 1 N N N 17.695 4.662 -0.857 -6.112 -0.671 -0.145 CA EAB 2 EAB CB CB C 0 1 Y N N 17.015 3.867 -1.957 -4.834 0.098 0.072 CB EAB 3 EAB CG2 CG2 C 0 1 Y N N 17.675 2.751 -2.500 -4.879 1.463 0.294 CG2 EAB 4 EAB CD2 CD2 C 0 1 Y N N 17.038 1.956 -3.466 -3.711 2.177 0.494 CD2 EAB 5 EAB CE CE C 0 1 Y N N 15.751 2.291 -3.917 -2.492 1.532 0.473 CE EAB 6 EAB CD1 CD1 C 0 1 Y N N 15.115 3.446 -3.433 -2.438 0.154 0.249 CD1 EAB 7 EAB CG1 CG1 C 0 1 Y N N 15.737 4.226 -2.434 -3.623 -0.562 0.054 CG1 EAB 8 EAB NG NG N 0 1 N N N 13.879 3.780 -3.969 -1.234 -0.492 0.226 NG EAB 9 EAB NI NI N 0 1 N N N 13.399 4.745 -4.172 -0.143 0.170 0.411 NI EAB 10 EAB CI CI C 0 1 Y N N 12.167 5.066 -4.724 1.061 -0.476 0.388 CI EAB 11 EAB CJ2 CJ2 C 0 1 Y N N 11.107 4.139 -4.744 1.115 -1.854 0.164 CJ2 EAB 12 EAB CK2 CK2 C 0 1 Y N N 9.897 4.484 -5.370 2.333 -2.499 0.142 CK2 EAB 13 EAB CL CL C 0 1 Y N N 9.731 5.742 -5.961 3.502 -1.785 0.342 CL EAB 14 EAB CK1 CK1 C 0 1 Y N N 10.792 6.664 -5.948 3.457 -0.420 0.565 CK1 EAB 15 EAB CJ1 CJ1 C 0 1 Y N N 12.008 6.325 -5.330 2.246 0.240 0.583 CJ1 EAB 16 EAB CM CM C 0 1 N N N 10.616 8.023 -6.583 4.735 0.349 0.782 CM EAB 17 EAB C C C 0 1 N N N 9.607 8.877 -5.809 5.259 0.836 -0.544 C EAB 18 EAB O O O 0 1 N N N 9.783 9.146 -4.615 6.395 1.549 -0.596 O EAB 19 EAB OXT OXT O 0 1 N N N 8.570 9.417 -6.443 4.656 0.586 -1.561 OXT EAB 20 EAB HN1 1HN H 0 1 N N N 16.556 5.052 0.766 -5.709 -1.239 -2.027 HN1 EAB 21 EAB HN2 2HN H 0 1 N N N 17.940 4.256 1.108 -7.289 -1.217 -1.675 HN2 EAB 22 EAB HA2 2HA H 0 1 N N N 18.766 4.413 -0.873 -6.923 -0.188 0.400 HA2 EAB 23 EAB HA3 3HA H 0 1 N N N 17.523 5.733 -1.042 -5.988 -1.692 0.217 HA3 EAB 24 EAB HG2 HG2 H 0 1 N N N 18.674 2.505 -2.173 -5.830 1.974 0.311 HG2 EAB 25 EAB HD2 HD2 H 0 1 N N N 17.539 1.085 -3.863 -3.753 3.242 0.667 HD2 EAB 26 EAB HE HE H 0 1 N N N 15.250 1.660 -4.636 -1.581 2.091 0.629 HE EAB 27 EAB HG1 HG1 H 0 1 N N N 15.235 5.096 -2.036 -3.590 -1.627 -0.119 HG1 EAB 28 EAB HJ2 HJ2 H 0 1 N N N 11.223 3.170 -4.282 0.203 -2.413 0.009 HJ2 EAB 29 EAB HK2 HK2 H 0 1 N N N 9.086 3.771 -5.395 2.376 -3.564 -0.031 HK2 EAB 30 EAB HL HL H 0 1 N N N 8.791 6.003 -6.425 4.453 -2.295 0.324 HL EAB 31 EAB HJ1 HJ1 H 0 1 N N N 12.823 7.034 -5.321 2.212 1.305 0.757 HJ1 EAB 32 EAB HM3 3HM H 0 1 N N N 11.587 8.540 -6.590 5.475 -0.301 1.248 HM3 EAB 33 EAB HM2 2HM H 0 1 N N N 10.237 7.881 -7.606 4.540 1.202 1.431 HM2 EAB 34 EAB HXT HXT H 0 1 N N N 8.083 9.969 -5.842 ? ? ? HXT EAB 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 EAB N CA SING N N 1 EAB N HN1 SING N N 2 EAB N HN2 SING N N 3 EAB CA CB SING N N 4 EAB CA HA2 SING N N 5 EAB CA HA3 SING N N 6 EAB CB CG2 DOUB Y N 7 EAB CB CG1 SING Y N 8 EAB CG2 CD2 SING Y N 9 EAB CG2 HG2 SING N N 10 EAB CD2 CE DOUB Y N 11 EAB CD2 HD2 SING N N 12 EAB CE CD1 SING Y N 13 EAB CE HE SING N N 14 EAB CD1 CG1 DOUB Y N 15 EAB CD1 NG SING N N 16 EAB CG1 HG1 SING N N 17 EAB NG NI DOUB N E 18 EAB NI CI SING N N 19 EAB CI CJ2 SING Y N 20 EAB CI CJ1 DOUB Y N 21 EAB CJ2 CK2 DOUB Y N 22 EAB CJ2 HJ2 SING N N 23 EAB CK2 CL SING Y N 24 EAB CK2 HK2 SING N N 25 EAB CL CK1 DOUB Y N 26 EAB CL HL SING N N 27 EAB CK1 CJ1 SING Y N 28 EAB CK1 CM SING N N 29 EAB CJ1 HJ1 SING N N 30 EAB CM C SING N N 31 EAB CM HM3 SING N N 32 EAB CM HM2 SING N N 33 EAB C O DOUB N N 34 EAB C OXT SING N N 35 EAB 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 EAB SMILES ACDLabs 10.04 "O=C(O)Cc2cccc(/N=N/c1cccc(c1)CN)c2" EAB SMILES_CANONICAL CACTVS 3.341 "NCc1cccc(c1)N=Nc2cccc(CC(O)=O)c2" EAB SMILES CACTVS 3.341 "NCc1cccc(c1)N=Nc2cccc(CC(O)=O)c2" EAB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)/N=N/c2cccc(c2)CN)CC(=O)O" EAB SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)N=Nc2cccc(c2)CN)CC(=O)O" EAB 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+" EAB InChIKey InChI 1.03 RHNJRPYVLIXHAK-ISLYRVAYSA-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 EAB "SYSTEMATIC NAME" ACDLabs 10.04 "(3-{(E)-[3-(aminomethyl)phenyl]diazenyl}phenyl)acetic acid" EAB "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 EAB "Create component" 2006-06-01 RCSB EAB "Modify descriptor" 2011-06-04 RCSB #