data_JEW # _chem_comp.id JEW _chem_comp.name "2-[[6-(5-azanyl-1~{H}-pyrazol-3-yl)indol-1-yl]methyl]benzenecarbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-19 _chem_comp.pdbx_modified_date 2019-09-13 _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 313.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JEW _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 6QQV _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 JEW C13 C1 C 0 1 Y N N -22.098 -19.204 12.046 -2.057 -0.814 0.076 C13 JEW 1 JEW C15 C2 C 0 1 Y N N -24.449 -18.876 11.638 -1.109 -2.833 0.955 C15 JEW 2 JEW C17 C3 C 0 1 Y N N -25.652 -21.097 10.919 1.454 -3.104 0.414 C17 JEW 3 JEW C20 C4 C 0 1 Y N N -20.318 -17.351 12.314 -4.534 -0.181 0.387 C20 JEW 4 JEW C21 C5 C 0 1 Y N N -18.954 -17.362 12.611 -5.324 0.862 0.018 C21 JEW 5 JEW N01 N1 N 0 1 N N N -23.943 -20.732 8.227 5.426 -0.965 -0.346 N01 JEW 6 JEW C02 C6 C 0 1 N N N -23.295 -21.668 8.326 4.716 -0.100 -0.150 C02 JEW 7 JEW C03 C7 C 0 1 Y N N -22.423 -22.902 8.442 3.820 0.989 0.097 C03 JEW 8 JEW C04 C8 C 0 1 Y N N -22.293 -23.694 9.593 2.572 1.027 -0.527 C04 JEW 9 JEW C05 C9 C 0 1 Y N N -21.460 -24.811 9.556 1.714 2.080 -0.284 C05 JEW 10 JEW C06 C10 C 0 1 Y N N -20.766 -25.145 8.411 2.088 3.097 0.576 C06 JEW 11 JEW C07 C11 C 0 1 Y N N -20.896 -24.359 7.282 3.324 3.066 1.198 C07 JEW 12 JEW C08 C12 C 0 1 Y N N -21.719 -23.250 7.298 4.189 2.017 0.968 C08 JEW 13 JEW C09 C13 C 0 1 N N N -22.985 -23.477 10.929 2.163 -0.080 -1.465 C09 JEW 14 JEW N10 N2 N 0 1 Y N N -23.855 -22.349 11.003 1.587 -1.185 -0.694 N10 JEW 15 JEW C11 C14 C 0 1 Y N N -23.458 -21.082 11.358 0.272 -1.270 -0.295 C11 JEW 16 JEW C12 C15 C 0 1 Y N N -22.191 -20.552 11.716 -0.832 -0.442 -0.461 C12 JEW 17 JEW C14 C16 C 0 1 Y N N -23.207 -18.352 11.999 -2.185 -2.013 0.786 C14 JEW 18 JEW C16 C17 C 0 1 Y N N -24.560 -20.253 11.322 0.131 -2.476 0.417 C16 JEW 19 JEW C18 C18 C 0 1 Y N N -25.163 -22.381 10.742 2.276 -2.286 -0.263 C18 JEW 20 JEW C19 C19 C 0 1 Y N N -20.735 -18.665 12.361 -3.237 0.068 -0.100 C19 JEW 21 JEW N22 N3 N 0 1 Y N N -18.597 -18.653 12.787 -4.552 1.738 -0.678 N22 JEW 22 JEW N23 N4 N 0 1 Y N N -19.688 -19.445 12.623 -3.253 1.219 -0.737 N23 JEW 23 JEW N24 N5 N 0 1 N N N -18.069 -16.246 12.712 -6.679 1.007 0.301 N24 JEW 24 JEW H1 H1 H 0 1 N N N -25.319 -18.237 11.600 -1.214 -3.757 1.505 H1 JEW 25 JEW H2 H2 H 0 1 N N N -26.676 -20.784 10.779 1.719 -4.046 0.870 H2 JEW 26 JEW H3 H3 H 0 1 N N N -20.926 -16.486 12.092 -4.846 -1.044 0.957 H3 JEW 27 JEW H4 H4 H 0 1 N N N -21.356 -25.425 10.438 0.748 2.110 -0.766 H4 JEW 28 JEW H5 H5 H 0 1 N N N -20.126 -26.015 8.397 1.413 3.919 0.762 H5 JEW 29 JEW H6 H6 H 0 1 N N N -20.352 -24.613 6.384 3.608 3.861 1.871 H6 JEW 30 JEW H7 H7 H 0 1 N N N -21.816 -22.646 6.408 5.153 1.994 1.455 H7 JEW 31 JEW H8 H8 H 0 1 N N N -23.579 -24.376 11.151 1.422 0.297 -2.170 H8 JEW 32 JEW H9 H9 H 0 1 N N N -22.206 -23.353 11.696 3.037 -0.435 -2.011 H9 JEW 33 JEW H10 H10 H 0 1 N N N -21.315 -21.184 11.732 -0.737 0.486 -1.005 H10 JEW 34 JEW H11 H11 H 0 1 N N N -23.103 -17.304 12.239 -3.142 -2.291 1.202 H11 JEW 35 JEW H12 H12 H 0 1 N N N -25.735 -23.248 10.447 3.326 -2.469 -0.441 H12 JEW 36 JEW H13 H13 H 0 1 N N N -17.675 -18.975 13.004 -4.850 2.576 -1.065 H13 JEW 37 JEW H14 H14 H 0 1 N N N -17.150 -16.568 12.938 -7.145 0.323 0.807 H14 JEW 38 JEW H15 H15 H 0 1 N N N -18.046 -15.759 11.839 -7.158 1.792 -0.008 H15 JEW 39 # # 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 JEW C07 C08 DOUB Y N 1 JEW C07 C06 SING Y N 2 JEW C08 C03 SING Y N 3 JEW N01 C02 TRIP N N 4 JEW C02 C03 SING N N 5 JEW C06 C05 DOUB Y N 6 JEW C03 C04 DOUB Y N 7 JEW C05 C04 SING Y N 8 JEW C04 C09 SING N N 9 JEW C18 C17 DOUB Y N 10 JEW C18 N10 SING Y N 11 JEW C17 C16 SING Y N 12 JEW C09 N10 SING N N 13 JEW N10 C11 SING Y N 14 JEW C16 C11 DOUB Y N 15 JEW C16 C15 SING Y N 16 JEW C11 C12 SING Y N 17 JEW C15 C14 DOUB Y N 18 JEW C12 C13 DOUB Y N 19 JEW C14 C13 SING Y N 20 JEW C13 C19 SING N N 21 JEW C20 C19 SING Y N 22 JEW C20 C21 DOUB Y N 23 JEW C19 N23 DOUB Y N 24 JEW C21 N24 SING N N 25 JEW C21 N22 SING Y N 26 JEW N23 N22 SING Y N 27 JEW C15 H1 SING N N 28 JEW C17 H2 SING N N 29 JEW C20 H3 SING N N 30 JEW C05 H4 SING N N 31 JEW C06 H5 SING N N 32 JEW C07 H6 SING N N 33 JEW C08 H7 SING N N 34 JEW C09 H8 SING N N 35 JEW C09 H9 SING N N 36 JEW C12 H10 SING N N 37 JEW C14 H11 SING N N 38 JEW C18 H12 SING N N 39 JEW N22 H13 SING N N 40 JEW N24 H14 SING N N 41 JEW N24 H15 SING N N 42 # # 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 JEW InChI InChI 1.03 "InChI=1S/C19H15N5/c20-11-15-3-1-2-4-16(15)12-24-8-7-13-5-6-14(9-18(13)24)17-10-19(21)23-22-17/h1-10H,12H2,(H3,21,22,23)" JEW InChIKey InChI 1.03 BIAUTOGYZPQBHF-UHFFFAOYSA-N JEW SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4C#N)c3c2" JEW SMILES CACTVS 3.385 "Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4C#N)c3c2" JEW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N)C#N" JEW SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N)C#N" # _pdbx_chem_comp_identifier.comp_id JEW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[[6-(5-azanyl-1~{H}-pyrazol-3-yl)indol-1-yl]methyl]benzenecarbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JEW "Create component" 2019-02-19 RCSB JEW "Initial release" 2019-09-18 RCSB ##