data_4GK # _chem_comp.id 4GK _chem_comp.name "2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-17 _chem_comp.pdbx_modified_date 2015-04-24 _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 357.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4GK _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 4YS7 _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 4GK CAC C1 C 0 1 N N N 23.171 -26.662 41.055 1.251 2.964 -0.304 CAC 4GK 1 4GK NAZ N1 N 0 1 Y N N 22.523 -25.320 41.130 1.851 1.628 -0.302 NAZ 4GK 2 4GK CAW C2 C 0 1 Y N N 22.380 -24.532 42.194 3.188 1.331 -0.131 CAW 4GK 3 4GK CAH C3 C 0 1 Y N N 22.745 -24.604 43.559 4.331 2.107 0.079 CAH 4GK 4 4GK CAG C4 C 0 1 Y N N 22.412 -23.535 44.390 5.557 1.544 0.217 CAG 4GK 5 4GK CAU C5 C 0 1 Y N N 21.731 -22.421 43.874 5.726 0.146 0.155 CAU 4GK 6 4GK NAM N2 N 0 1 Y N N 21.400 -21.378 44.670 6.935 -0.406 0.291 NAM 4GK 7 4GK CAE C6 C 0 1 Y N N 20.727 -20.296 44.194 7.102 -1.707 0.234 CAE 4GK 8 4GK CAD C7 C 0 1 Y N N 20.365 -20.198 42.841 6.034 -2.573 0.030 CAD 4GK 9 4GK CAF C8 C 0 1 Y N N 20.674 -21.257 41.977 4.768 -2.070 -0.118 CAF 4GK 10 4GK CAV C9 C 0 1 Y N N 21.357 -22.366 42.521 4.597 -0.682 -0.056 CAV 4GK 11 4GK CAX C10 C 0 1 Y N N 21.708 -23.431 41.726 3.283 -0.063 -0.204 CAX 4GK 12 4GK NAO N3 N 0 1 Y N N 21.453 -23.524 40.422 2.042 -0.540 -0.409 NAO 4GK 13 4GK CAT C11 C 0 1 Y N N 21.979 -24.716 40.074 1.195 0.449 -0.463 CAT 4GK 14 4GK CAK C12 C 0 1 N N N 21.949 -25.309 38.688 -0.290 0.307 -0.679 CAK 4GK 15 4GK CAJ C13 C 0 1 N N N 20.577 -25.101 38.102 -0.992 0.165 0.673 CAJ 4GK 16 4GK CAS C14 C 0 1 Y N N 20.618 -25.816 36.801 -2.476 0.023 0.456 CAS 4GK 17 4GK NAN N4 N 0 1 Y N N 20.023 -26.995 36.582 -3.117 -1.124 0.291 NAN 4GK 18 4GK NAP N5 N 0 1 Y N N 21.253 -25.402 35.690 -3.333 1.019 0.407 NAP 4GK 19 4GK NBA N6 N 0 1 Y N N 20.975 -26.414 34.788 -4.597 0.461 0.191 NBA 4GK 20 4GK CAQ C15 C 0 1 Y N N 21.396 -26.465 33.504 -5.851 0.970 0.050 CAQ 4GK 21 4GK CAA C16 C 0 1 N N N 22.248 -25.348 32.916 -6.076 2.459 0.120 CAA 4GK 22 4GK CAY C17 C 0 1 Y N N 20.232 -27.361 35.313 -4.412 -0.894 0.125 CAY 4GK 23 4GK CAR C18 C 0 1 Y N N 19.838 -28.449 34.562 -5.529 -1.722 -0.090 CAR 4GK 24 4GK CAB C19 C 0 1 N N N 18.975 -29.475 35.254 -5.359 -3.217 -0.167 CAB 4GK 25 4GK NAL N7 N 0 1 Y N N 20.243 -28.523 33.254 -6.720 -1.186 -0.221 NAL 4GK 26 4GK CAI C20 C 0 1 Y N N 21.010 -27.557 32.717 -6.895 0.134 -0.153 CAI 4GK 27 4GK H1 H1 H 0 1 N N N 23.543 -26.946 42.050 1.246 3.359 -1.320 H1 4GK 28 4GK H2 H2 H 0 1 N N N 22.436 -27.405 40.712 0.228 2.904 0.067 H2 4GK 29 4GK H3 H3 H 0 1 N N N 24.012 -26.624 40.347 1.833 3.625 0.339 H3 4GK 30 4GK H4 H4 H 0 1 N N N 23.268 -25.465 43.948 4.236 3.181 0.132 H4 4GK 31 4GK H5 H5 H 0 1 N N N 22.679 -23.564 45.436 6.417 2.177 0.378 H5 4GK 32 4GK H6 H6 H 0 1 N N N 20.466 -19.496 44.871 8.095 -2.115 0.349 H6 4GK 33 4GK H7 H7 H 0 1 N N N 19.856 -19.320 42.472 6.201 -3.639 -0.013 H7 4GK 34 4GK H8 H8 H 0 1 N N N 20.400 -21.226 40.933 3.926 -2.727 -0.277 H8 4GK 35 4GK H9 H9 H 0 1 N N N 22.169 -26.385 38.741 -0.668 1.191 -1.194 H9 4GK 36 4GK H10 H10 H 0 1 N N N 22.700 -24.812 38.057 -0.486 -0.577 -1.285 H10 4GK 37 4GK H11 H11 H 0 1 N N N 20.377 -24.030 37.951 -0.613 -0.719 1.187 H11 4GK 38 4GK H12 H12 H 0 1 N N N 19.805 -25.530 38.758 -0.796 1.050 1.279 H12 4GK 39 4GK H13 H13 H 0 1 N N N 21.594 -24.577 32.483 -5.987 2.886 -0.878 H13 4GK 40 4GK H14 H14 H 0 1 N N N 22.865 -24.901 33.709 -7.072 2.658 0.514 H14 4GK 41 4GK H15 H15 H 0 1 N N N 22.900 -25.759 32.131 -5.329 2.908 0.775 H15 4GK 42 4GK H16 H16 H 0 1 N N N 18.726 -30.282 34.549 -5.462 -3.647 0.829 H16 4GK 43 4GK H17 H17 H 0 1 N N N 19.521 -29.894 36.112 -6.122 -3.636 -0.824 H17 4GK 44 4GK H18 H18 H 0 1 N N N 18.049 -28.997 35.606 -4.371 -3.451 -0.564 H18 4GK 45 4GK H19 H19 H 0 1 N N N 21.326 -27.623 31.686 -7.889 0.544 -0.265 H19 4GK 46 # 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 4GK CAI NAL SING Y N 1 4GK CAI CAQ DOUB Y N 2 4GK CAA CAQ SING N N 3 4GK NAL CAR DOUB Y N 4 4GK CAQ NBA SING Y N 5 4GK CAR CAB SING N N 6 4GK CAR CAY SING Y N 7 4GK NBA CAY SING Y N 8 4GK NBA NAP SING Y N 9 4GK CAY NAN DOUB Y N 10 4GK NAP CAS DOUB Y N 11 4GK NAN CAS SING Y N 12 4GK CAS CAJ SING N N 13 4GK CAJ CAK SING N N 14 4GK CAK CAT SING N N 15 4GK CAT NAO DOUB Y N 16 4GK CAT NAZ SING Y N 17 4GK NAO CAX SING Y N 18 4GK CAC NAZ SING N N 19 4GK NAZ CAW SING Y N 20 4GK CAX CAW DOUB Y N 21 4GK CAX CAV SING Y N 22 4GK CAF CAV DOUB Y N 23 4GK CAF CAD SING Y N 24 4GK CAW CAH SING Y N 25 4GK CAV CAU SING Y N 26 4GK CAD CAE DOUB Y N 27 4GK CAH CAG DOUB Y N 28 4GK CAU CAG SING Y N 29 4GK CAU NAM DOUB Y N 30 4GK CAE NAM SING Y N 31 4GK CAC H1 SING N N 32 4GK CAC H2 SING N N 33 4GK CAC H3 SING N N 34 4GK CAH H4 SING N N 35 4GK CAG H5 SING N N 36 4GK CAE H6 SING N N 37 4GK CAD H7 SING N N 38 4GK CAF H8 SING N N 39 4GK CAK H9 SING N N 40 4GK CAK H10 SING N N 41 4GK CAJ H11 SING N N 42 4GK CAJ H12 SING N N 43 4GK CAA H13 SING N N 44 4GK CAA H14 SING N N 45 4GK CAA H15 SING N N 46 4GK CAB H16 SING N N 47 4GK CAB H17 SING N N 48 4GK CAB H18 SING N N 49 4GK CAI H19 SING N N 50 # 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 4GK SMILES ACDLabs 12.01 "Cn3c2ccc1ncccc1c2nc3CCc4nc5n(n4)c(C)cnc5C" 4GK InChI InChI 1.03 "InChI=1S/C20H19N7/c1-12-11-22-13(2)20-23-17(25-27(12)20)8-9-18-24-19-14-5-4-10-21-15(14)6-7-16(19)26(18)3/h4-7,10-11H,8-9H2,1-3H3" 4GK InChIKey InChI 1.03 BHYRFKDBQRBVEU-UHFFFAOYSA-N 4GK SMILES_CANONICAL CACTVS 3.385 "Cn1c(CCc2nn3c(C)cnc(C)c3n2)nc4c1ccc5ncccc45" 4GK SMILES CACTVS 3.385 "Cn1c(CCc2nn3c(C)cnc(C)c3n2)nc4c1ccc5ncccc45" 4GK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cnc(c2n1nc(n2)CCc3nc4c5cccnc5ccc4n3C)C" 4GK SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cnc(c2n1nc(n2)CCc3nc4c5cccnc5ccc4n3C)C" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 4GK "SYSTEMATIC NAME" ACDLabs 12.01 "2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline" 4GK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-imidazo[4,5-f]quinoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4GK "Create component" 2015-03-17 RCSB 4GK "Initial release" 2015-04-29 RCSB #