data_LCQ # _chem_comp.id LCQ _chem_comp.name "2-phenylazanyl-9~{H}-purine-6-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H8 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-05 _chem_comp.pdbx_modified_date 2020-06-12 _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 236.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LCQ _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 6SGK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 LCQ C12 C1 C 0 1 Y N N 26.221 -8.975 21.520 3.507 -1.246 0.599 C12 LCQ 1 LCQ C14 C2 C 0 1 Y N N 24.120 -5.298 18.433 -2.336 -1.146 -0.069 C14 LCQ 2 LCQ C16 C3 C 0 1 Y N N 23.376 -4.745 16.470 -4.457 -0.544 -0.071 C16 LCQ 3 LCQ C18 C4 C 0 1 Y N N 24.583 -6.216 17.520 -2.445 0.257 0.041 C18 LCQ 4 LCQ C02 C5 C 0 1 N N N 25.982 -8.365 17.105 -1.309 2.438 0.243 C02 LCQ 5 LCQ C03 C6 C 0 1 Y N N 25.397 -7.273 17.999 -1.262 1.011 0.129 C03 LCQ 6 LCQ C05 C7 C 0 1 Y N N 25.209 -6.449 20.147 -0.043 -0.951 -0.001 C05 LCQ 7 LCQ C07 C8 C 0 1 Y N N 26.176 -7.733 22.148 2.363 -0.800 -0.049 C07 LCQ 8 LCQ C08 C9 C 0 1 Y N N 26.725 -7.587 23.416 2.380 0.412 -0.726 C08 LCQ 9 LCQ C09 C10 C 0 1 Y N N 27.314 -8.665 24.051 3.534 1.171 -0.753 C09 LCQ 10 LCQ C10 C11 C 0 1 Y N N 27.361 -9.898 23.424 4.672 0.724 -0.106 C10 LCQ 11 LCQ C11 C12 C 0 1 Y N N 26.818 -10.057 22.155 4.658 -0.483 0.569 C11 LCQ 12 LCQ N01 N1 N 0 1 N N N 26.439 -9.191 16.478 -1.347 3.570 0.333 N01 LCQ 13 LCQ N04 N2 N 0 1 Y N N 25.676 -7.337 19.288 -0.096 0.368 0.104 N04 LCQ 14 LCQ N06 N3 N 0 1 N N N 25.552 -6.560 21.550 1.197 -1.571 -0.022 N06 LCQ 15 LCQ N13 N4 N 0 1 Y N N 24.451 -5.441 19.743 -1.133 -1.699 -0.086 N13 LCQ 16 LCQ N15 N5 N 0 1 Y N N 23.364 -4.399 17.748 -3.623 -1.619 -0.141 N15 LCQ 17 LCQ N17 N6 N 0 1 Y N N 24.099 -5.848 16.301 -3.764 0.554 0.034 N17 LCQ 18 LCQ H121 H1 H 0 0 N N N 25.791 -9.098 20.537 3.496 -2.187 1.130 H121 LCQ 19 LCQ H161 H2 H 0 0 N N N 22.872 -4.209 15.680 -5.536 -0.595 -0.102 H161 LCQ 20 LCQ H081 H3 H 0 0 N N N 26.692 -6.626 23.908 1.492 0.762 -1.232 H081 LCQ 21 LCQ H091 H4 H 0 0 N N N 27.738 -8.545 25.037 3.548 2.114 -1.279 H091 LCQ 22 LCQ H101 H5 H 0 0 N N N 27.821 -10.739 23.922 5.573 1.318 -0.129 H101 LCQ 23 LCQ H111 H6 H 0 0 N N N 26.860 -11.018 21.664 5.548 -0.829 1.074 H111 LCQ 24 LCQ H061 H7 H 0 0 N N N 25.348 -5.783 22.145 1.255 -2.539 -0.017 H061 LCQ 25 LCQ H1 H8 H 0 1 N N N 22.884 -3.615 18.140 -3.889 -2.548 -0.224 H1 LCQ 26 # # 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 LCQ N17 C16 DOUB Y N 1 LCQ N17 C18 SING Y N 2 LCQ C16 N15 SING Y N 3 LCQ N01 C02 TRIP N N 4 LCQ C02 C03 SING N N 5 LCQ C18 C03 DOUB Y N 6 LCQ C18 C14 SING Y N 7 LCQ N15 C14 SING Y N 8 LCQ C03 N04 SING Y N 9 LCQ C14 N13 DOUB Y N 10 LCQ N04 C05 DOUB Y N 11 LCQ N13 C05 SING Y N 12 LCQ C05 N06 SING N N 13 LCQ C12 C07 DOUB Y N 14 LCQ C12 C11 SING Y N 15 LCQ N06 C07 SING N N 16 LCQ C07 C08 SING Y N 17 LCQ C11 C10 DOUB Y N 18 LCQ C08 C09 DOUB Y N 19 LCQ C10 C09 SING Y N 20 LCQ C12 H121 SING N N 21 LCQ C16 H161 SING N N 22 LCQ C08 H081 SING N N 23 LCQ C09 H091 SING N N 24 LCQ C10 H101 SING N N 25 LCQ C11 H111 SING N N 26 LCQ N06 H061 SING N N 27 LCQ N15 H1 SING N N 28 # # 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 LCQ InChI InChI 1.03 "InChI=1S/C12H8N6/c13-6-9-10-11(15-7-14-10)18-12(17-9)16-8-4-2-1-3-5-8/h1-5,7H,(H2,14,15,16,17,18)" LCQ InChIKey InChI 1.03 CVPBLNRTHSCHMF-UHFFFAOYSA-N LCQ SMILES_CANONICAL CACTVS 3.385 "N#Cc1nc(Nc2ccccc2)nc3[nH]cnc13" LCQ SMILES CACTVS 3.385 "N#Cc1nc(Nc2ccccc2)nc3[nH]cnc13" LCQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Nc2nc(c3c(n2)[nH]cn3)C#N" LCQ SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Nc2nc(c3c(n2)[nH]cn3)C#N" # _pdbx_chem_comp_identifier.comp_id LCQ _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-phenylazanyl-9~{H}-purine-6-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 LCQ "Create component" 2019-08-05 PDBE LCQ "Initial release" 2020-06-17 RCSB ##