data_SNQ # _chem_comp.id SNQ _chem_comp.name 5-azanyl-2-pyrrol-1-yl-benzenecarbonitrile _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-11 _chem_comp.pdbx_modified_date 2020-04-17 _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 183.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SNQ _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 5RAL _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 SNQ N1 N1 N 0 1 N N N -37.013 43.840 84.345 4.208 -0.256 0.032 N1 SNQ 1 SNQ C4 C1 C 0 1 Y N N -37.232 45.860 83.074 2.154 -1.522 0.144 C4 SNQ 2 SNQ C5 C2 C 0 1 Y N N -36.795 46.702 82.066 0.775 -1.575 0.148 C5 SNQ 3 SNQ C6 C3 C 0 1 Y N N -35.734 46.324 81.222 0.032 -0.409 0.038 C6 SNQ 4 SNQ C7 C4 C 0 1 Y N N -35.151 48.629 80.419 -2.191 0.289 0.827 C7 SNQ 5 SNQ C8 C5 C 0 1 Y N N -34.688 49.194 79.249 -3.465 -0.047 0.543 C8 SNQ 6 SNQ C10 C6 C 0 1 Y N N -34.911 46.952 78.888 -2.132 -1.286 -0.736 C10 SNQ 7 SNQ N N2 N 0 1 Y N N -35.289 47.250 80.210 -1.366 -0.465 0.042 N SNQ 8 SNQ C C7 C 0 1 N N N -34.044 44.611 80.601 -0.074 2.034 -0.192 C SNQ 9 SNQ C1 C8 C 0 1 Y N N -35.124 45.060 81.415 0.686 0.826 -0.078 C1 SNQ 10 SNQ C2 C9 C 0 1 Y N N -35.567 44.198 82.444 2.081 0.872 -0.081 C2 SNQ 11 SNQ C3 C10 C 0 1 Y N N -36.617 44.611 83.281 2.810 -0.301 0.030 C3 SNQ 12 SNQ C9 C11 C 0 1 Y N N -34.539 48.149 78.290 -3.428 -1.049 -0.447 C9 SNQ 13 SNQ N2 N3 N 0 1 N N N -33.168 44.215 79.955 -0.677 2.993 -0.282 N2 SNQ 14 SNQ H1 H1 H 0 1 N N N -37.767 44.291 84.822 4.719 -1.076 0.114 H1 SNQ 15 SNQ H2 H2 H 0 1 N N N -37.315 42.946 84.014 4.666 0.595 -0.051 H2 SNQ 16 SNQ H3 H3 H 0 1 N N N -38.052 46.164 83.707 2.727 -2.433 0.234 H3 SNQ 17 SNQ H4 H4 H 0 1 N N N -37.274 47.660 81.926 0.273 -2.527 0.237 H4 SNQ 18 SNQ H5 H5 H 0 1 N N N -35.369 49.157 81.336 -1.876 1.031 1.546 H5 SNQ 19 SNQ H6 H6 H 0 1 N N N -34.476 50.241 79.088 -4.352 0.374 0.993 H6 SNQ 20 SNQ H7 H7 H 0 1 N N N -34.910 45.976 78.425 -1.764 -1.999 -1.458 H7 SNQ 21 SNQ H8 H8 H 0 1 N N N -35.103 43.233 82.585 2.592 1.820 -0.170 H8 SNQ 22 SNQ H9 H9 H 0 1 N N N -34.196 48.268 77.273 -4.282 -1.538 -0.893 H9 SNQ 23 # # 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 SNQ C9 C10 DOUB Y N 1 SNQ C9 C8 SING Y N 2 SNQ C10 N SING Y N 3 SNQ C8 C7 DOUB Y N 4 SNQ N2 C TRIP N N 5 SNQ N C7 SING Y N 6 SNQ N C6 SING N N 7 SNQ C C1 SING N N 8 SNQ C6 C1 DOUB Y N 9 SNQ C6 C5 SING Y N 10 SNQ C1 C2 SING Y N 11 SNQ C5 C4 DOUB Y N 12 SNQ C2 C3 DOUB Y N 13 SNQ C4 C3 SING Y N 14 SNQ C3 N1 SING N N 15 SNQ N1 H1 SING N N 16 SNQ N1 H2 SING N N 17 SNQ C4 H3 SING N N 18 SNQ C5 H4 SING N N 19 SNQ C7 H5 SING N N 20 SNQ C8 H6 SING N N 21 SNQ C10 H7 SING N N 22 SNQ C2 H8 SING N N 23 SNQ C9 H9 SING N N 24 # # 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 SNQ InChI InChI 1.03 "InChI=1S/C11H9N3/c12-8-9-7-10(13)3-4-11(9)14-5-1-2-6-14/h1-7H,13H2" SNQ InChIKey InChI 1.03 VDMUMLCWGQEGDZ-UHFFFAOYSA-N SNQ SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(n2cccc2)c(c1)C#N" SNQ SMILES CACTVS 3.385 "Nc1ccc(n2cccc2)c(c1)C#N" SNQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccn(c1)c2ccc(cc2C#N)N" SNQ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccn(c1)c2ccc(cc2C#N)N" # _pdbx_chem_comp_identifier.comp_id SNQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier 5-azanyl-2-pyrrol-1-yl-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 SNQ "Create component" 2011-07-11 RCSB SNQ "Modify model coordinates code" 2020-03-06 RCSB SNQ "Initial release" 2020-04-22 RCSB ##