data_JD2 # _chem_comp.id JD2 _chem_comp.name "5-azanyl-3-[1-(pyridin-2-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 2020-03-13 _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 314.344 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JD2 _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 6QQY _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 JD2 C10 C1 C 0 1 Y N N -23.293 21.115 -11.362 0.907 -1.286 -0.275 C10 JD2 1 JD2 C13 C2 C 0 1 Y N N -22.188 23.717 -9.643 3.525 0.627 -0.605 C13 JD2 2 JD2 C15 C3 C 0 1 Y N N -21.889 23.078 -7.437 3.251 2.170 1.083 C15 JD2 3 JD2 C17 C4 C 0 1 Y N N -20.456 24.786 -8.366 5.432 1.836 0.172 C17 JD2 4 JD2 C20 C5 C 0 1 Y N N -25.497 20.982 -10.884 1.816 -3.280 0.402 C20 JD2 5 JD2 C21 C6 C 0 1 Y N N -21.998 20.689 -11.752 -0.058 -0.296 -0.403 C21 JD2 6 JD2 C22 C7 C 0 1 Y N N -19.881 17.596 -12.538 -3.786 0.375 -0.079 C22 JD2 7 JD2 N01 N1 N 0 1 N N N -17.555 16.738 -12.925 -5.699 1.924 -0.315 N01 JD2 8 JD2 C02 C8 C 0 1 Y N N -18.516 17.766 -12.717 -4.353 1.641 -0.180 C02 JD2 9 JD2 N03 N2 N 0 1 Y N N -18.244 19.088 -12.640 -3.352 2.543 -0.122 N03 JD2 10 JD2 N04 N3 N 0 1 Y N N -19.408 19.758 -12.427 -2.130 1.879 0.017 N04 JD2 11 JD2 C05 C9 C 0 1 Y N N -20.412 18.884 -12.400 -2.339 0.583 0.047 C05 JD2 12 JD2 C06 C10 C 0 1 Y N N -21.829 19.332 -12.080 -1.306 -0.471 0.183 C06 JD2 13 JD2 C07 C11 C 0 1 Y N N -22.867 18.389 -11.995 -1.594 -1.638 0.900 C07 JD2 14 JD2 C08 C12 C 0 1 Y N N -24.143 18.828 -11.613 -0.652 -2.616 1.033 C08 JD2 15 JD2 C09 C13 C 0 1 Y N N -24.342 20.209 -11.295 0.607 -2.455 0.449 C09 JD2 16 JD2 N11 N4 N 0 1 Y N N -23.757 22.374 -11.017 2.205 -1.406 -0.722 N11 JD2 17 JD2 C12 C14 C 0 1 N N N -22.951 23.583 -10.964 2.916 -0.404 -1.520 C12 JD2 18 JD2 N14 N5 N 0 1 Y N N -22.523 22.978 -8.604 2.760 1.264 0.259 N14 JD2 19 JD2 C16 C15 C 0 1 Y N N -20.843 23.976 -7.287 4.596 2.485 1.067 C16 JD2 20 JD2 C18 C16 C 0 1 Y N N -21.159 24.649 -9.580 4.880 0.889 -0.678 C18 JD2 21 JD2 C19 C17 C 0 1 Y N N -25.077 22.306 -10.723 2.730 -2.600 -0.309 C19 JD2 22 JD2 C23 C18 C 0 1 N N N -20.538 16.235 -12.583 -4.476 -0.880 -0.090 C23 JD2 23 JD2 N24 N6 N 0 1 N N N -20.971 15.178 -12.629 -5.023 -1.875 -0.099 N24 JD2 24 JD2 H1 H1 H 0 1 N N N -22.190 22.458 -6.605 2.593 2.671 1.778 H1 JD2 25 JD2 H2 H2 H 0 1 N N N -19.645 25.492 -8.269 6.488 2.061 0.137 H2 JD2 26 JD2 H3 H3 H 0 1 N N N -26.497 20.605 -10.730 1.948 -4.252 0.854 H3 JD2 27 JD2 H4 H4 H 0 1 N N N -21.171 21.382 -11.796 0.160 0.606 -0.956 H4 JD2 28 JD2 H5 H5 H 0 1 N N N -18.014 15.850 -12.942 -5.997 2.845 -0.378 H5 JD2 29 JD2 H6 H6 H 0 1 N N N -17.089 16.889 -13.797 -6.346 1.202 -0.347 H6 JD2 30 JD2 H7 H7 H 0 1 N N N -17.338 19.504 -12.725 -3.463 3.505 -0.169 H7 JD2 31 JD2 H8 H8 H 0 1 N N N -22.686 17.348 -12.219 -2.566 -1.764 1.352 H8 JD2 32 JD2 H9 H9 H 0 1 N N N -24.967 18.131 -11.559 -0.881 -3.514 1.588 H9 JD2 33 JD2 H10 H10 H 0 1 N N N -22.226 23.561 -11.791 2.217 0.082 -2.201 H10 JD2 34 JD2 H11 H11 H 0 1 N N N -23.612 24.454 -11.080 3.704 -0.891 -2.095 H11 JD2 35 JD2 H12 H12 H 0 1 N N N -20.327 24.052 -6.341 4.992 3.227 1.745 H12 JD2 36 JD2 H13 H13 H 0 1 N N N -20.905 25.253 -10.439 5.501 0.364 -1.388 H13 JD2 37 JD2 H14 H14 H 0 1 N N N -25.700 23.134 -10.416 3.731 -2.944 -0.523 H14 JD2 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 JD2 N01 C02 SING N N 1 JD2 C02 N03 SING Y N 2 JD2 C02 C22 DOUB Y N 3 JD2 N03 N04 SING Y N 4 JD2 N24 C23 TRIP N N 5 JD2 C23 C22 SING N N 6 JD2 C22 C05 SING Y N 7 JD2 N04 C05 DOUB Y N 8 JD2 C05 C06 SING N N 9 JD2 C06 C07 DOUB Y N 10 JD2 C06 C21 SING Y N 11 JD2 C07 C08 SING Y N 12 JD2 C21 C10 DOUB Y N 13 JD2 C08 C09 DOUB Y N 14 JD2 C10 C09 SING Y N 15 JD2 C10 N11 SING Y N 16 JD2 C09 C20 SING Y N 17 JD2 N11 C12 SING N N 18 JD2 N11 C19 SING Y N 19 JD2 C12 C13 SING N N 20 JD2 C20 C19 DOUB Y N 21 JD2 C13 C18 DOUB Y N 22 JD2 C13 N14 SING Y N 23 JD2 C18 C17 SING Y N 24 JD2 N14 C15 DOUB Y N 25 JD2 C17 C16 DOUB Y N 26 JD2 C15 C16 SING Y N 27 JD2 C15 H1 SING N N 28 JD2 C17 H2 SING N N 29 JD2 C20 H3 SING N N 30 JD2 C21 H4 SING N N 31 JD2 N01 H5 SING N N 32 JD2 N01 H6 SING N N 33 JD2 N03 H7 SING N N 34 JD2 C07 H8 SING N N 35 JD2 C08 H9 SING N N 36 JD2 C12 H10 SING N N 37 JD2 C12 H11 SING N N 38 JD2 C16 H12 SING N N 39 JD2 C18 H13 SING N N 40 JD2 C19 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 JD2 InChI InChI 1.03 "InChI=1S/C18H14N6/c19-10-15-17(22-23-18(15)20)13-5-4-12-6-8-24(16(12)9-13)11-14-3-1-2-7-21-14/h1-9H,11H2,(H3,20,22,23)" JD2 InChIKey InChI 1.03 OGAVRMBWGWENPE-UHFFFAOYSA-N JD2 SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4ccccn4)c3c2)c1C#N" JD2 SMILES CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4ccccn4)c3c2)c1C#N" JD2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N" JD2 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N" # _pdbx_chem_comp_identifier.comp_id JD2 _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-2-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 JD2 "Create component" 2019-02-19 RCSB JD2 "Initial release" 2020-03-18 RCSB ##