data_WCU # _chem_comp.id WCU _chem_comp.name "~{N}2-(1,3-benzodioxol-5-yl)benzene-1,2-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-30 _chem_comp.pdbx_modified_date 2017-10-20 _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 228.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WCU _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 5MYW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 WCU C10 C1 C 0 1 Y N N -7.082 -27.233 4.670 -0.533 0.738 0.892 C10 WCU 1 WCU C13 C2 C 0 1 Y N N -9.208 -26.897 2.973 -2.651 -0.561 -0.343 C13 WCU 2 WCU C01 C3 C 0 1 Y N N -2.364 -27.803 5.224 4.287 1.362 -0.480 C01 WCU 3 WCU C02 C4 C 0 1 Y N N -3.354 -28.609 4.734 3.014 1.887 -0.608 C02 WCU 4 WCU C03 C5 C 0 1 Y N N -4.391 -28.048 4.045 1.908 1.091 -0.375 C03 WCU 5 WCU C04 C6 C 0 1 Y N N -4.444 -26.699 3.872 2.072 -0.237 -0.013 C04 WCU 6 WCU C05 C7 C 0 1 Y N N -3.446 -25.893 4.373 3.357 -0.766 0.117 C05 WCU 7 WCU C06 C8 C 0 1 Y N N -2.408 -26.452 5.049 4.461 0.037 -0.124 C06 WCU 8 WCU N07 N1 N 0 1 N N N -3.421 -24.467 4.207 3.530 -2.106 0.483 N07 WCU 9 WCU N08 N2 N 0 1 N N N -5.568 -26.178 3.144 0.953 -1.044 0.224 N08 WCU 10 WCU C09 C9 C 0 1 Y N N -6.897 -26.623 3.458 -0.326 -0.477 0.251 C09 WCU 11 WCU C11 C10 C 0 1 Y N N -8.327 -27.669 5.017 -1.796 1.299 0.920 C11 WCU 12 WCU C12 C11 C 0 1 Y N N -9.391 -27.487 4.152 -2.856 0.655 0.305 C12 WCU 13 WCU C14 C12 C 0 1 Y N N -7.950 -26.447 2.599 -1.388 -1.128 -0.362 C14 WCU 14 WCU O15 O1 O 0 1 N N N -10.438 -26.847 2.335 -3.838 -0.979 -0.872 O15 WCU 15 WCU C16 C13 C 0 1 N N N -11.356 -27.537 3.094 -4.852 -0.216 -0.193 C16 WCU 16 WCU O17 O2 O 0 1 N N N -10.721 -27.844 4.288 -4.173 0.997 0.182 O17 WCU 17 WCU H1 H1 H 0 1 N N N -6.250 -27.368 5.345 0.292 1.242 1.373 H1 WCU 18 WCU H2 H2 H 0 1 N N N -1.535 -28.244 5.758 5.148 1.988 -0.663 H2 WCU 19 WCU H3 H3 H 0 1 N N N -3.316 -29.677 4.890 2.884 2.921 -0.891 H3 WCU 20 WCU H4 H4 H 0 1 N N N -5.170 -28.675 3.637 0.915 1.505 -0.476 H4 WCU 21 WCU H5 H5 H 0 1 N N N -1.621 -25.828 5.446 5.456 -0.369 -0.025 H5 WCU 22 WCU H6 H6 H 0 1 N N N -2.607 -24.093 4.652 2.757 -2.668 0.647 H6 WCU 23 WCU H7 H7 H 0 1 N N N -3.399 -24.245 3.232 4.424 -2.473 0.572 H7 WCU 24 WCU H8 H8 H 0 1 N N N -5.425 -25.505 2.418 1.064 -1.997 0.369 H8 WCU 25 WCU H9 H9 H 0 1 N N N -8.482 -28.157 5.968 -1.955 2.241 1.423 H9 WCU 26 WCU H10 H10 H 0 1 N N N -7.803 -25.965 1.644 -1.226 -2.070 -0.864 H10 WCU 27 WCU H11 H11 H 0 1 N N N -12.241 -26.912 3.283 -5.682 0.002 -0.866 H11 WCU 28 WCU H13 H13 H 0 1 N N N -11.662 -28.459 2.577 -5.206 -0.748 0.690 H13 WCU 29 # 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 WCU O15 C13 SING N N 1 WCU O15 C16 SING N N 2 WCU C14 C13 DOUB Y N 3 WCU C14 C09 SING Y N 4 WCU C13 C12 SING Y N 5 WCU N08 C09 SING N N 6 WCU N08 C04 SING N N 7 WCU C09 C10 DOUB Y N 8 WCU C04 C03 DOUB Y N 9 WCU C04 C05 SING Y N 10 WCU C03 C02 SING Y N 11 WCU C12 O17 SING N N 12 WCU C12 C11 DOUB Y N 13 WCU N07 C05 SING N N 14 WCU C05 C06 DOUB Y N 15 WCU C10 C11 SING Y N 16 WCU C02 C01 DOUB Y N 17 WCU C06 C01 SING Y N 18 WCU C10 H1 SING N N 19 WCU C01 H2 SING N N 20 WCU C02 H3 SING N N 21 WCU C03 H4 SING N N 22 WCU C06 H5 SING N N 23 WCU N07 H6 SING N N 24 WCU N07 H7 SING N N 25 WCU N08 H8 SING N N 26 WCU C11 H9 SING N N 27 WCU C14 H10 SING N N 28 WCU C16 H11 SING N N 29 WCU O17 C16 SING N N 30 WCU C16 H13 SING N N 31 # 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 WCU InChI InChI 1.03 "InChI=1S/C13H12N2O2/c14-10-3-1-2-4-11(10)15-9-5-6-12-13(7-9)17-8-16-12/h1-7,15H,8,14H2" WCU InChIKey InChI 1.03 QMKMDIGODMXIIE-UHFFFAOYSA-N WCU SMILES_CANONICAL CACTVS 3.385 Nc1ccccc1Nc2ccc3OCOc3c2 WCU SMILES CACTVS 3.385 Nc1ccccc1Nc2ccc3OCOc3c2 WCU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)N)Nc2ccc3c(c2)OCO3" WCU SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)N)Nc2ccc3c(c2)OCO3" # 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 WCU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}2-(1,3-benzodioxol-5-yl)benzene-1,2-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WCU "Create component" 2017-01-30 EBI WCU "Initial release" 2017-10-25 RCSB #