data_CZM # _chem_comp.id CZM _chem_comp.name "'N,N'-BIS-(2-HYDROXY-3-METHYL-BENZYLIDENE)-BENZENE-1,2-DIAMINE'" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H20 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3,3'-ME2-SALOPHEN" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-01-30 _chem_comp.pdbx_modified_date 2021-03-13 _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 344.406 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CZM _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 N _chem_comp.pdbx_model_coordinates_db_code 1J3F _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 CZM OA OA O 0 1 N N N 1.004 5.792 5.589 1.890 1.055 1.183 OA CZM 1 CZM CA2 CA2 C 0 1 Y N N 1.914 6.761 5.939 2.913 1.185 0.300 CA2 CZM 2 CZM CA3 CA3 C 0 1 Y N N 2.108 7.000 7.309 3.683 2.337 0.292 CA3 CZM 3 CZM CA4 CA4 C 0 1 Y N N 3.032 7.965 7.697 4.724 2.468 -0.607 CA4 CZM 4 CZM CA5 CA5 C 0 1 Y N N 3.753 8.686 6.760 5.003 1.455 -1.510 CA5 CZM 5 CZM CA6 CA6 C 0 1 Y N N 3.559 8.451 5.400 4.245 0.305 -1.521 CA6 CZM 6 CZM CA1 CA1 C 0 1 Y N N 2.646 7.502 4.951 3.188 0.158 -0.617 CA1 CZM 7 CZM CA CA C 0 1 N N N 2.403 7.343 3.536 2.375 -1.066 -0.621 CA CZM 8 CZM NA NA N 0 1 N N N 1.484 6.616 2.989 1.390 -1.199 0.224 NA CZM 9 CZM CC1 CC1 C 0 1 Y N N 1.296 6.538 1.568 0.703 -2.376 0.293 CC1 CZM 10 CZM CC6 CC6 C 0 1 Y N N 1.878 7.431 0.663 1.391 -3.589 0.362 CC6 CZM 11 CZM CC5 CC5 C 0 1 Y N N 1.614 7.346 -0.702 0.692 -4.775 0.432 CC5 CZM 12 CZM CC4 CC4 C 0 1 Y N N 0.759 6.344 -1.173 -0.694 -4.776 0.433 CC4 CZM 13 CZM CC3 CC3 C 0 1 Y N N 0.180 5.450 -0.268 -1.395 -3.589 0.365 CC3 CZM 14 CZM CC2 CC2 C 0 1 Y N N 0.446 5.537 1.096 -0.707 -2.376 0.300 CC2 CZM 15 CZM NB NB N 0 1 N N N -0.109 4.644 2.075 -1.395 -1.199 0.232 NB CZM 16 CZM CB CB C 0 1 N N N -0.555 3.467 1.777 -2.381 -1.068 -0.612 CB CZM 17 CZM CB1 CB1 C 0 1 Y N N -1.112 2.500 2.691 -3.191 0.159 -0.612 CB1 CZM 18 CZM CB6 CB6 C 0 1 Y N N -1.574 1.282 2.215 -4.249 0.305 -1.515 CB6 CZM 19 CZM CB5 CB5 C 0 1 Y N N -2.077 0.314 3.072 -5.004 1.458 -1.508 CB5 CZM 20 CZM CB4 CB4 C 0 1 Y N N -2.120 0.553 4.436 -4.720 2.474 -0.610 CB4 CZM 21 CZM CB3 CB3 C 0 1 Y N N -1.672 1.756 4.971 -3.677 2.344 0.287 CB3 CZM 22 CZM CB2 CB2 C 0 1 Y N N -1.169 2.730 4.107 -2.911 1.190 0.299 CB2 CZM 23 CZM OB OB O 0 1 N N N -0.761 3.916 4.661 -1.886 1.061 1.180 OB CZM 24 CZM CB7 CB7 C 0 1 N N N -1.732 1.949 6.454 -3.378 3.456 1.259 CB7 CZM 25 CZM CA7 CA7 C 0 1 N N N 1.349 6.266 8.370 3.389 3.445 1.269 CA7 CZM 26 CZM HOA HOA H 0 1 N N N 0.872 5.630 4.662 2.256 0.639 1.975 HOA CZM 27 CZM HA4 HA4 H 0 1 N N N 3.196 8.162 8.769 5.324 3.366 -0.606 HA4 CZM 28 CZM HA5 HA5 H 0 1 N N N 4.479 9.445 7.095 5.818 1.568 -2.210 HA5 CZM 29 CZM HA6 HA6 H 0 1 N N N 4.141 9.029 4.662 4.465 -0.482 -2.227 HA6 CZM 30 CZM HA HA H 0 1 N N N 3.005 7.849 2.762 2.592 -1.856 -1.325 HA CZM 31 CZM HC6 HC6 H 0 1 N N N 2.557 8.217 1.032 2.471 -3.597 0.361 HC6 CZM 32 CZM HC5 HC5 H 0 1 N N N 2.076 8.063 -1.401 1.228 -5.711 0.486 HC5 CZM 33 CZM HC4 HC4 H 0 1 N N N 0.542 6.259 -2.251 -1.230 -5.712 0.488 HC4 CZM 34 CZM HC3 HC3 H 0 1 N N N -0.498 4.662 -0.636 -2.475 -3.599 0.365 HC3 CZM 35 CZM HB HB H 0 1 N N N -0.455 3.279 0.694 -2.603 -1.860 -1.312 HB CZM 36 CZM HB6 HB6 H 0 1 N N N -1.540 1.078 1.131 -4.474 -0.485 -2.217 HB6 CZM 37 CZM HB5 HB5 H 0 1 N N N -2.442 -0.645 2.669 -5.820 1.570 -2.206 HB5 CZM 38 CZM HB4 HB4 H 0 1 N N N -2.517 -0.227 5.106 -5.317 3.374 -0.612 HB4 CZM 39 CZM HOB HOB H 0 1 N N N -0.798 4.068 5.598 -2.253 0.657 1.979 HOB CZM 40 CZM HB71 1HB7 H 0 0 N N N -1.372 2.913 6.882 -3.946 3.300 2.176 HB71 CZM 41 CZM HB72 2HB7 H 0 0 N N N -2.776 1.766 6.800 -2.312 3.461 1.488 HB72 CZM 42 CZM HB73 3HB7 H 0 0 N N N -1.190 1.109 6.949 -3.659 4.411 0.815 HB73 CZM 43 CZM HA71 1HA7 H 0 0 N N N 1.503 6.455 9.457 2.678 4.142 0.826 HA71 CZM 44 CZM HA72 2HA7 H 0 0 N N N 0.262 6.395 8.156 2.965 3.024 2.180 HA72 CZM 45 CZM HA73 3HA7 H 0 0 N N N 1.496 5.174 8.194 4.313 3.973 1.509 HA73 CZM 46 # # 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 CZM OA CA2 SING N N 1 CZM OA HOA SING N N 2 CZM CA2 CA3 DOUB Y N 3 CZM CA2 CA1 SING Y N 4 CZM CA3 CA4 SING Y N 5 CZM CA3 CA7 SING N N 6 CZM CA4 CA5 DOUB Y N 7 CZM CA4 HA4 SING N N 8 CZM CA5 CA6 SING Y N 9 CZM CA5 HA5 SING N N 10 CZM CA6 CA1 DOUB Y N 11 CZM CA6 HA6 SING N N 12 CZM CA1 CA SING N N 13 CZM CA NA DOUB N E 14 CZM CA HA SING N N 15 CZM NA CC1 SING N N 16 CZM CC1 CC6 DOUB Y N 17 CZM CC1 CC2 SING Y N 18 CZM CC6 CC5 SING Y N 19 CZM CC6 HC6 SING N N 20 CZM CC5 CC4 DOUB Y N 21 CZM CC5 HC5 SING N N 22 CZM CC4 CC3 SING Y N 23 CZM CC4 HC4 SING N N 24 CZM CC3 CC2 DOUB Y N 25 CZM CC3 HC3 SING N N 26 CZM CC2 NB SING N N 27 CZM NB CB DOUB N E 28 CZM CB CB1 SING N N 29 CZM CB HB SING N N 30 CZM CB1 CB6 DOUB Y N 31 CZM CB1 CB2 SING Y N 32 CZM CB6 CB5 SING Y N 33 CZM CB6 HB6 SING N N 34 CZM CB5 CB4 DOUB Y N 35 CZM CB5 HB5 SING N N 36 CZM CB4 CB3 SING Y N 37 CZM CB4 HB4 SING N N 38 CZM CB3 CB2 DOUB Y N 39 CZM CB3 CB7 SING N N 40 CZM CB2 OB SING N N 41 CZM OB HOB SING N N 42 CZM CB7 HB71 SING N N 43 CZM CB7 HB72 SING N N 44 CZM CB7 HB73 SING N N 45 CZM CA7 HA71 SING N N 46 CZM CA7 HA72 SING N N 47 CZM CA7 HA73 SING N N 48 # # 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 CZM SMILES ACDLabs 10.04 "Oc3c(/C=N/c2ccccc2/N=C/c1cccc(c1O)C)cccc3C" CZM SMILES_CANONICAL CACTVS 3.341 "Cc1cccc(C=Nc2ccccc2N=Cc3cccc(C)c3O)c1O" CZM SMILES CACTVS 3.341 "Cc1cccc(C=Nc2ccccc2N=Cc3cccc(C)c3O)c1O" CZM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1O)\C=N\c2ccccc2/N=C/c3cccc(c3O)C" CZM SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1O)C=Nc2ccccc2N=Cc3cccc(c3O)C" CZM InChI InChI 1.03 "InChI=1S/C22H20N2O2/c1-15-7-5-9-17(21(15)25)13-23-19-11-3-4-12-20(19)24-14-18-10-6-8-16(2)22(18)26/h3-14,25-26H,1-2H3/b23-13+,24-14+" CZM InChIKey InChI 1.03 DNVUYVBRNCWGAK-RNIAWFEPSA-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 CZM "SYSTEMATIC NAME" ACDLabs 10.04 "2,2'-{benzene-1,2-diylbis[nitrilo(E)methylylidene]}bis(6-methylphenol)" CZM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(E)-[2-[(2-hydroxy-3-methyl-phenyl)methylideneamino]phenyl]iminomethyl]-6-methyl-phenol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CZM "Create component" 2003-01-30 RCSB CZM "Modify descriptor" 2011-06-04 RCSB CZM "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CZM _pdbx_chem_comp_synonyms.name "3,3'-ME2-SALOPHEN" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##