data_JEB # _chem_comp.id JEB _chem_comp.name "5-azanyl-3-[1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 N6" _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 314.344 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JEB _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 6QQZ _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 JEB C10 C1 C 0 1 Y N N -23.015 18.246 -11.853 1.583 1.657 0.905 C10 JEB 1 JEB C13 C2 C 0 1 Y N N -23.455 21.013 -11.237 -0.904 1.278 -0.292 C13 JEB 2 JEB C17 C3 C 0 1 Y N N -22.239 23.633 -9.565 -3.507 -0.652 -0.641 C17 JEB 3 JEB C20 C4 C 0 1 Y N N -20.744 23.838 -7.268 -4.689 -2.468 1.004 C20 JEB 4 JEB C21 C5 C 0 1 Y N N -20.264 24.455 -8.438 -3.400 -2.704 0.565 C21 JEB 5 JEB C22 C6 C 0 1 Y N N -21.041 24.356 -9.628 -2.792 -1.781 -0.273 C22 JEB 6 JEB C24 C7 C 0 1 Y N N -25.636 20.832 -10.678 -1.829 3.278 0.349 C24 JEB 7 JEB N01 N1 N 0 1 N N N -17.719 16.647 -12.923 5.724 -1.883 -0.251 N01 JEB 8 JEB C02 C8 C 0 1 Y N N -18.629 17.700 -12.695 4.375 -1.610 -0.127 C02 JEB 9 JEB N03 N2 N 0 1 Y N N -18.383 18.960 -12.588 3.381 -2.519 -0.067 N03 JEB 10 JEB N04 N3 N 0 1 Y N N -19.566 19.613 -12.336 2.153 -1.864 0.058 N04 JEB 11 JEB C05 C9 C 0 1 Y N N -20.548 18.758 -12.326 2.351 -0.566 0.077 C05 JEB 12 JEB C06 C10 C 0 1 Y N N -20.028 17.521 -12.489 3.797 -0.347 -0.036 C06 JEB 13 JEB C07 C11 C 0 1 N N N -20.673 16.158 -12.549 4.478 0.913 -0.051 C07 JEB 14 JEB N08 N4 N 0 1 N N N -21.116 15.107 -12.600 5.017 1.912 -0.063 N08 JEB 15 JEB C09 C12 C 0 1 Y N N -21.962 19.196 -11.975 1.309 0.481 0.196 C09 JEB 16 JEB C11 C13 C 0 1 Y N N -24.298 18.690 -11.436 0.633 2.629 1.022 C11 JEB 17 JEB C12 C14 C 0 1 Y N N -24.514 20.077 -11.123 -0.620 2.455 0.428 C12 JEB 18 JEB C14 C15 C 0 1 Y N N -22.151 20.573 -11.641 0.066 0.290 -0.396 C14 JEB 19 JEB N15 N5 N 0 1 Y N N -23.931 22.258 -10.871 -2.197 1.387 -0.755 N15 JEB 20 JEB C16 C16 C 0 1 N N N -23.125 23.513 -10.858 -2.892 0.376 -1.555 C16 JEB 21 JEB C18 C17 C 0 1 Y N N -22.650 23.045 -8.323 -4.793 -0.484 -0.162 C18 JEB 22 JEB N19 N6 N 0 1 Y N N -21.900 23.173 -7.247 -5.339 -1.382 0.634 N19 JEB 23 JEB C23 C18 C 0 1 Y N N -25.245 22.191 -10.539 -2.727 2.590 -0.374 C23 JEB 24 JEB H1 H1 H 0 1 N N N -22.841 17.203 -12.074 2.550 1.793 1.365 H1 JEB 25 JEB H2 H2 H 0 1 N N N -20.160 23.905 -6.362 -5.169 -3.181 1.658 H2 JEB 26 JEB H3 H3 H 0 1 N N N -19.327 24.992 -8.434 -2.872 -3.595 0.872 H3 JEB 27 JEB H4 H4 H 0 1 N N N -20.718 24.822 -10.547 -1.786 -1.940 -0.632 H4 JEB 28 JEB H5 H5 H 0 1 N N N -26.621 20.437 -10.479 -1.968 4.257 0.782 H5 JEB 29 JEB H6 H6 H 0 1 N N N -18.214 15.779 -12.956 6.030 -2.802 -0.304 H6 JEB 30 JEB H7 H7 H 0 1 N N N -17.249 16.796 -13.793 6.365 -1.156 -0.286 H7 JEB 31 JEB H8 H8 H 0 1 N N N -17.484 19.390 -12.674 3.500 -3.480 -0.104 H8 JEB 32 JEB H9 H9 H 0 1 N N N -25.112 17.985 -11.354 0.849 3.532 1.574 H9 JEB 33 JEB H10 H10 H 0 1 N N N -21.327 21.269 -11.692 -0.141 -0.619 -0.941 H10 JEB 34 JEB H11 H11 H 0 1 N N N -22.468 23.522 -11.740 -2.182 -0.110 -2.224 H11 JEB 35 JEB H12 H12 H 0 1 N N N -23.808 24.374 -10.901 -3.676 0.854 -2.143 H12 JEB 36 JEB H13 H13 H 0 1 N N N -23.578 22.495 -8.269 -5.357 0.393 -0.444 H13 JEB 37 JEB H14 H14 H 0 1 N N N -25.873 23.013 -10.229 -3.720 2.935 -0.619 H14 JEB 38 # # 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 JEB N01 C02 SING N N 1 JEB C02 N03 SING Y N 2 JEB C02 C06 DOUB Y N 3 JEB N08 C07 TRIP N N 4 JEB N03 N04 SING Y N 5 JEB C07 C06 SING N N 6 JEB C06 C05 SING Y N 7 JEB N04 C05 DOUB Y N 8 JEB C05 C09 SING N N 9 JEB C09 C10 DOUB Y N 10 JEB C09 C14 SING Y N 11 JEB C10 C11 SING Y N 12 JEB C14 C13 DOUB Y N 13 JEB C11 C12 DOUB Y N 14 JEB C13 C12 SING Y N 15 JEB C13 N15 SING Y N 16 JEB C12 C24 SING Y N 17 JEB N15 C16 SING N N 18 JEB N15 C23 SING Y N 19 JEB C16 C17 SING N N 20 JEB C24 C23 DOUB Y N 21 JEB C22 C17 DOUB Y N 22 JEB C22 C21 SING Y N 23 JEB C17 C18 SING Y N 24 JEB C21 C20 DOUB Y N 25 JEB C18 N19 DOUB Y N 26 JEB C20 N19 SING Y N 27 JEB C10 H1 SING N N 28 JEB C20 H2 SING N N 29 JEB C21 H3 SING N N 30 JEB C22 H4 SING N N 31 JEB C24 H5 SING N N 32 JEB N01 H6 SING N N 33 JEB N01 H7 SING N N 34 JEB N03 H8 SING N N 35 JEB C11 H9 SING N N 36 JEB C14 H10 SING N N 37 JEB C16 H11 SING N N 38 JEB C16 H12 SING N N 39 JEB C18 H13 SING N N 40 JEB C23 H14 SING N N 41 # # 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 JEB InChI InChI 1.03 "InChI=1S/C18H14N6/c19-9-15-17(22-23-18(15)20)14-4-3-13-5-7-24(16(13)8-14)11-12-2-1-6-21-10-12/h1-8,10H,11H2,(H3,20,22,23)" JEB InChIKey InChI 1.03 LBFCIYHKVAYEJG-UHFFFAOYSA-N JEB SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4)c3c2)c1C#N" JEB SMILES CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4)c3c2)c1C#N" JEB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N" JEB SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N" # _pdbx_chem_comp_identifier.comp_id JEB _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 "5-azanyl-3-[1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JEB "Create component" 2019-02-19 RCSB JEB "Initial release" 2019-09-18 RCSB ##