data_EDH # _chem_comp.id EDH _chem_comp.name "N~1~-(1-propyl-1,3-dihydro-2H-benzimidazol-2-ylidene)benzene-1,3-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms EDHS-206 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-17 _chem_comp.pdbx_modified_date 2021-03-01 _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 322.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EDH _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 5V5N _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 EDH C01 C1 C 0 1 N N N -10.029 -49.697 -15.025 5.756 0.940 -0.090 C01 EDH 1 EDH C02 C2 C 0 1 Y N N -10.855 -48.485 -14.605 4.570 0.067 0.033 C02 EDH 2 EDH C03 C3 C 0 1 Y N N -10.267 -47.476 -13.867 4.729 -1.304 0.250 C03 EDH 3 EDH C04 C4 C 0 1 Y N N -11.006 -46.356 -13.471 3.621 -2.121 0.365 C04 EDH 4 EDH C05 C5 C 0 1 Y N N -12.358 -46.253 -13.828 2.351 -1.589 0.267 C05 EDH 5 EDH C06 C6 C 0 1 Y N N -12.949 -47.264 -14.564 2.178 -0.221 0.050 C06 EDH 6 EDH C07 C7 C 0 1 N N N -14.443 -47.171 -14.980 0.814 0.348 -0.055 C07 EDH 7 EDH C08 C8 C 0 1 N N N -16.297 -48.164 -16.359 -1.474 0.073 0.069 C08 EDH 8 EDH C09 C9 C 0 1 Y N N -18.403 -47.584 -16.787 -3.152 1.536 -0.047 C09 EDH 9 EDH C10 C10 C 0 1 Y N N -18.168 -48.816 -17.372 -3.691 0.273 0.208 C10 EDH 10 EDH C11 C11 C 0 1 Y N N -19.207 -49.479 -18.095 -5.064 0.121 0.338 C11 EDH 11 EDH C12 C12 C 0 1 Y N N -20.455 -48.882 -18.208 -5.892 1.218 0.214 C12 EDH 12 EDH C13 C13 C 0 1 Y N N -20.697 -47.627 -17.613 -5.359 2.471 -0.039 C13 EDH 13 EDH C14 C14 C 0 1 Y N N -19.679 -46.975 -16.904 -3.994 2.633 -0.168 C14 EDH 14 EDH C15 C15 C 0 1 N N N -16.177 -50.364 -17.514 -2.728 -2.059 0.532 C15 EDH 15 EDH C16 C16 C 0 1 N N N -15.355 -50.101 -18.730 -2.871 -2.801 -0.799 C16 EDH 16 EDH C17 C17 C 0 1 N N N -14.506 -51.278 -19.111 -2.978 -4.305 -0.535 C17 EDH 17 EDH C18 C18 C 0 1 Y N N -12.206 -48.381 -14.962 3.290 0.610 -0.061 C18 EDH 18 EDH N01 N1 N 0 1 N N N -10.556 -50.645 -15.965 6.994 0.412 0.001 N01 EDH 19 EDH N02 N2 N 0 1 N N N -14.939 -48.170 -15.900 -0.253 -0.450 0.058 N02 EDH 20 EDH N03 N3 N 0 1 N N N -17.210 -47.194 -16.159 -1.773 1.384 -0.135 N03 EDH 21 EDH N04 N4 N 0 1 N N N -16.857 -49.152 -17.096 -2.626 -0.620 0.279 N04 EDH 22 EDH O01 O1 O 0 1 N N N -15.163 -46.288 -14.554 0.665 1.543 -0.244 O01 EDH 23 EDH O02 O2 O 0 1 N N N -8.923 -49.862 -14.562 5.617 2.132 -0.279 O02 EDH 24 EDH H03 H1 H 0 1 N N N -9.225 -47.553 -13.593 5.720 -1.727 0.327 H03 EDH 25 EDH H04 H2 H 0 1 N N N -10.537 -45.574 -12.893 3.749 -3.180 0.532 H04 EDH 26 EDH H05 H3 H 0 1 N N N -12.934 -45.390 -13.530 1.488 -2.232 0.358 H05 EDH 27 EDH H06 H4 H 0 1 N N N -19.022 -50.440 -18.551 -5.484 -0.854 0.535 H06 EDH 28 EDH H07 H5 H 0 1 N N N -21.243 -49.380 -18.753 -6.961 1.100 0.315 H07 EDH 29 EDH H08 H6 H 0 1 N N N -21.670 -47.167 -17.704 -6.013 3.325 -0.135 H08 EDH 30 EDH H09 H7 H 0 1 N N N -19.865 -46.013 -16.449 -3.582 3.612 -0.365 H09 EDH 31 EDH H10 H8 H 0 1 N N N -16.923 -51.139 -17.741 -3.601 -2.258 1.154 H10 EDH 32 EDH H11 H9 H 0 1 N N N -15.522 -50.712 -16.701 -1.830 -2.403 1.045 H11 EDH 33 EDH H12 H10 H 0 1 N N N -14.699 -49.241 -18.534 -3.769 -2.458 -1.312 H12 EDH 34 EDH H13 H11 H 0 1 N N N -16.028 -49.865 -19.567 -1.998 -2.602 -1.421 H13 EDH 35 EDH H18 H12 H 0 1 N N N -13.922 -51.033 -20.010 -2.079 -4.648 -0.022 H18 EDH 36 EDH H16 H13 H 0 1 N N N -13.822 -51.520 -18.284 -3.850 -4.503 0.087 H16 EDH 37 EDH H17 H14 H 0 1 N N N -15.152 -52.144 -19.318 -3.079 -4.833 -1.483 H17 EDH 38 EDH H14 H15 H 0 1 N N N -12.673 -49.162 -15.544 3.162 1.670 -0.224 H14 EDH 39 EDH H01 H16 H 0 1 N N N -10.010 -51.438 -16.235 7.105 -0.540 0.147 H01 EDH 40 EDH H02 H17 H 0 1 N N N -11.469 -50.513 -16.350 7.772 0.985 -0.080 H02 EDH 41 EDH H15 H19 H 0 1 N N N -17.063 -46.345 -15.652 -1.133 2.091 -0.312 H15 EDH 42 # # 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 EDH C17 C16 SING N N 1 EDH C16 C15 SING N N 2 EDH C12 C11 DOUB Y N 3 EDH C12 C13 SING Y N 4 EDH C11 C10 SING Y N 5 EDH C13 C14 DOUB Y N 6 EDH C15 N04 SING N N 7 EDH C10 N04 SING N N 8 EDH C10 C09 DOUB Y N 9 EDH N04 C08 SING N N 10 EDH C14 C09 SING Y N 11 EDH C09 N03 SING N N 12 EDH C08 N03 SING N N 13 EDH C08 N02 DOUB N N 14 EDH N01 C01 SING N N 15 EDH N02 C07 SING N N 16 EDH C01 C02 SING N N 17 EDH C01 O02 DOUB N N 18 EDH C07 C06 SING N N 19 EDH C07 O01 DOUB N N 20 EDH C18 C02 DOUB Y N 21 EDH C18 C06 SING Y N 22 EDH C02 C03 SING Y N 23 EDH C06 C05 DOUB Y N 24 EDH C03 C04 DOUB Y N 25 EDH C05 C04 SING Y N 26 EDH C03 H03 SING N N 27 EDH C04 H04 SING N N 28 EDH C05 H05 SING N N 29 EDH C11 H06 SING N N 30 EDH C12 H07 SING N N 31 EDH C13 H08 SING N N 32 EDH C14 H09 SING N N 33 EDH C15 H10 SING N N 34 EDH C15 H11 SING N N 35 EDH C16 H12 SING N N 36 EDH C16 H13 SING N N 37 EDH C17 H18 SING N N 38 EDH C17 H16 SING N N 39 EDH C17 H17 SING N N 40 EDH C18 H14 SING N N 41 EDH N01 H01 SING N N 42 EDH N01 H02 SING N N 43 EDH N03 H15 SING N N 44 # # 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 EDH SMILES ACDLabs 12.01 "C(c3cccc(C(=O)/N=C1\Nc2c(N1CCC)cccc2)c3)(=O)N" EDH InChI InChI 1.03 "InChI=1S/C18H18N4O2/c1-2-10-22-15-9-4-3-8-14(15)20-18(22)21-17(24)13-7-5-6-12(11-13)16(19)23/h3-9,11H,2,10H2,1H3,(H2,19,23)(H,20,21,24)" EDH InChIKey InChI 1.03 UOZVVPXKJGOFIG-UHFFFAOYSA-N EDH SMILES_CANONICAL CACTVS 3.385 "CCCN1C(Nc2ccccc12)=NC(=O)c3cccc(c3)C(N)=O" EDH SMILES CACTVS 3.385 "CCCN1C(Nc2ccccc12)=NC(=O)c3cccc(c3)C(N)=O" EDH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCN\1c2ccccc2N/C1=N\C(=O)c3cccc(c3)C(=O)N" EDH SMILES "OpenEye OEToolkits" 2.0.6 "CCCN1c2ccccc2NC1=NC(=O)c3cccc(c3)C(=O)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 EDH "SYSTEMATIC NAME" ACDLabs 12.01 "N~1~-(1-propyl-1,3-dihydro-2H-benzimidazol-2-ylidene)benzene-1,3-dicarboxamide" EDH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{N}3~{E})-~{N}3-(3-propyl-1~{H}-benzimidazol-2-ylidene)benzene-1,3-dicarboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EDH "Create component" 2017-05-17 RCSB EDH "Other modification" 2017-05-18 RCSB EDH "Initial release" 2017-08-30 RCSB EDH "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EDH _pdbx_chem_comp_synonyms.name EDHS-206 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##