data_GVD # _chem_comp.id GVD _chem_comp.name "[4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H19 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-03-08 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 381.433 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GVD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 GVD CAL CAL C 0 1 N N N -31.465 44.628 -6.229 1.492 10.357 1.146 CAL GVD 1 GVD CAM CAM C 0 1 N N N -32.388 45.732 -6.779 0.146 10.393 0.482 CAM GVD 2 GVD CBB CBB C 0 1 N N N -32.183 45.578 -5.264 1.176 9.385 0.038 CBB GVD 3 GVD CAX CAX C 0 1 N N N -31.293 46.644 -4.576 0.970 7.914 0.376 CAX GVD 4 GVD CAK CAK C 0 1 N N N -30.523 47.574 -5.169 -0.121 7.134 0.079 CAK GVD 5 GVD NAS NAS N 0 1 N N N -31.222 46.750 -3.245 1.840 7.100 1.041 NAS GVD 6 GVD NAN NAN N 0 1 N N N -30.457 47.681 -3.010 1.394 5.843 1.199 NAN GVD 7 GVD CAV CAV C 0 1 N N N -29.990 48.232 -4.130 0.225 5.905 0.614 CAV GVD 8 GVD NAR NAR N 0 1 N N N -29.093 49.254 -4.055 -0.664 4.824 0.504 NAR GVD 9 GVD C6 C6 C 0 1 N N N -28.570 49.995 -5.057 -0.591 3.478 0.941 C6 GVD 10 GVD N1 N1 N 0 1 N N N -28.656 49.597 -6.329 0.637 2.929 1.008 N1 GVD 11 GVD C5 C5 C 0 1 N N N -27.895 51.209 -4.801 -1.763 2.803 1.271 C5 GVD 12 GVD CAJ CAJ C 0 1 N N N -27.731 51.697 -3.505 -3.034 3.398 1.192 CAJ GVD 13 GVD CAD CAD C 0 1 N N N -27.062 52.904 -3.285 -4.167 2.666 1.537 CAD GVD 14 GVD CAC CAC C 0 1 N N N -26.550 53.637 -4.347 -4.030 1.348 1.958 CAC GVD 15 GVD CAI CAI C 0 1 N N N -26.702 53.153 -5.640 -2.763 0.764 2.033 CAI GVD 16 GVD C4 C4 C 0 1 N N N -27.371 51.945 -5.870 -1.612 1.472 1.694 C4 GVD 17 GVD N3 N3 N 0 1 N N N -27.515 51.493 -7.132 -0.401 0.893 1.772 N3 GVD 18 GVD C2 C2 C 0 1 N N N -28.145 50.320 -7.349 0.651 1.656 1.425 C2 GVD 19 GVD NAQ NAQ N 0 1 N N N -28.295 49.861 -8.590 1.912 1.046 1.510 NAQ GVD 20 GVD CAU CAU C 0 1 N N N -28.642 48.579 -8.806 2.515 1.168 2.650 CAU GVD 21 GVD CAG CAG C 0 1 N N N -27.894 47.527 -8.269 3.855 0.582 2.905 CAG GVD 22 GVD CAE CAE C 0 1 N N N -28.265 46.202 -8.499 4.437 0.714 4.103 CAE GVD 23 GVD CAB CAB C 0 1 N N N -30.852 44.433 -10.585 4.904 3.433 4.655 CAB GVD 24 GVD NAA NAA N 0 1 N N N -31.529 44.471 -11.516 5.032 4.180 3.776 NAA GVD 25 GVD CAF CAF C 0 1 N N N -30.134 46.980 -9.817 2.480 2.034 4.942 CAF GVD 26 GVD CAH CAH C 0 1 N N N -29.764 48.299 -9.584 1.873 1.919 3.755 CAH GVD 27 GVD CA0 CA0 C 0 1 N N N -29.807 44.467 -9.542 4.771 2.519 5.781 CA0 GVD 28 GVD CAT CAT C 0 1 N N N -29.386 45.927 -9.279 3.820 1.435 5.270 CAT GVD 29 GVD HAL1 1HAL H 0 0 N N N -31.512 43.534 -6.330 2.179 11.167 0.934 HAL1 GVD 30 GVD HAL2 2HAL H 0 0 N N N -30.426 44.308 -6.398 1.541 9.984 2.161 HAL2 GVD 31 GVD HAM1 1HAM H 0 0 N N N -32.182 46.576 -7.454 -0.705 10.043 1.053 HAM1 GVD 32 GVD HAM2 2HAM H 0 0 N N N -33.249 45.778 -7.462 -0.071 11.227 -0.174 HAM2 GVD 33 GVD HBB HBB H 0 1 N N N -32.853 45.454 -4.401 1.654 9.579 -0.923 HBB GVD 34 GVD HAK HAK H 0 1 N N N -30.371 47.748 -6.224 -1.014 7.442 -0.446 HAK GVD 35 GVD HAS HAS H 0 1 N N N -31.698 46.183 -2.573 2.752 7.336 1.412 HAS GVD 36 GVD HAR HAR H 0 1 N N N -28.779 49.488 -3.135 -1.528 5.042 0.021 HAR GVD 37 GVD HAJ HAJ H 0 1 N N N -28.123 51.139 -2.667 -3.167 4.426 0.866 HAJ GVD 38 GVD HAD HAD H 0 1 N N N -26.942 53.271 -2.276 -5.150 3.123 1.479 HAD GVD 39 GVD HAC HAC H 0 1 N N N -26.040 54.572 -4.170 -4.909 0.770 2.229 HAC GVD 40 GVD HAI HAI H 0 1 N N N -26.302 53.712 -6.473 -2.684 -0.270 2.364 HAI GVD 41 GVD HAG HAG H 0 1 N N N -27.021 47.742 -7.671 4.348 0.049 2.100 HAG GVD 42 GVD HAH HAH H 0 1 N N N -30.345 49.106 -10.005 0.905 2.371 3.574 HAH GVD 43 GVD HAE HAE H 0 1 N N N -27.687 45.394 -8.075 5.423 0.280 4.249 HAE GVD 44 GVD HAT HAT H 0 1 N N N -28.894 45.385 -10.100 3.670 0.701 6.073 HAT GVD 45 GVD HA01 1HA0 H 0 0 N N N -30.202 44.027 -8.614 5.711 2.056 6.051 HA01 GVD 46 GVD HA02 2HA0 H 0 0 N N N -28.934 43.890 -9.881 4.324 2.992 6.646 HA02 GVD 47 GVD HAF HAF H 0 1 N N N -31.006 46.766 -10.418 1.982 2.601 5.725 HAF GVD 48 # 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 GVD CAL CAM SING N N 1 GVD CAL CBB SING N N 2 GVD CAM CBB SING N N 3 GVD CBB CAX SING N N 4 GVD CAX CAK DOUB N N 5 GVD CAX NAS SING N N 6 GVD NAS NAN SING N N 7 GVD CAK CAV SING N N 8 GVD NAN CAV DOUB N N 9 GVD CAV NAR SING N N 10 GVD NAR C6 SING N N 11 GVD C6 N1 DOUB N N 12 GVD C6 C5 SING N N 13 GVD C5 CAJ DOUB N N 14 GVD CAJ CAD SING N N 15 GVD CAD CAC DOUB N N 16 GVD CAC CAI SING N N 17 GVD C5 C4 SING N N 18 GVD CAI C4 DOUB N N 19 GVD C4 N3 SING N N 20 GVD N1 C2 SING N N 21 GVD N3 C2 DOUB N N 22 GVD C2 NAQ SING N N 23 GVD NAQ CAU DOUB N N 24 GVD CAU CAG SING N N 25 GVD CAG CAE DOUB N N 26 GVD CAB NAA TRIP N N 27 GVD CAU CAH SING N N 28 GVD CAF CAH DOUB N N 29 GVD CAB CA0 SING N N 30 GVD CAE CAT SING N N 31 GVD CAF CAT SING N N 32 GVD CA0 CAT SING N N 33 GVD CAL HAL1 SING N N 34 GVD CAL HAL2 SING N N 35 GVD CAM HAM1 SING N N 36 GVD CAM HAM2 SING N N 37 GVD CBB HBB SING N N 38 GVD CAK HAK SING N N 39 GVD NAS HAS SING N N 40 GVD NAR HAR SING N N 41 GVD CAJ HAJ SING N N 42 GVD CAD HAD SING N N 43 GVD CAC HAC SING N N 44 GVD CAI HAI SING N N 45 GVD CAG HAG SING N N 46 GVD CAH HAH SING N N 47 GVD CAE HAE SING N N 48 GVD CAT HAT SING N N 49 GVD CA0 HA01 SING N N 50 GVD CA0 HA02 SING N N 51 GVD CAF HAF SING N N 52 # 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 GVD SMILES ACDLabs 10.04 "N#CCC5C=C\C(=N/c2nc1c(cccc1)c(n2)Nc3nnc(c3)C4CC4)C=C5" GVD SMILES_CANONICAL CACTVS 3.341 "N#CCC1C=CC(C=C1)=Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2" GVD SMILES CACTVS 3.341 "N#CCC1C=CC(C=C1)=Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2" GVD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(nc(n2)N=C3C=CC(C=C3)CC#N)Nc4cc([nH]n4)C5CC5" GVD SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(nc(n2)N=C3C=CC(C=C3)CC#N)Nc4cc([nH]n4)C5CC5" GVD InChI InChI 1.03 "InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13-15H,7-8,11H2,(H2,25,26,27,28,29)/b24-16-/t14-/m0/s1" GVD InChIKey InChI 1.03 AWMNWCNUTIFHRJ-SZLGDNHQSA-N # 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 GVD "SYSTEMATIC NAME" ACDLabs 10.04 "[(1S,4E)-4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}imino)cyclohexa-2,5-dien-1-yl]acetonitrile" GVD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]imino-1-cyclohexa-2,5-dienyl]ethanenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GVD "Create component" 2007-03-08 RCSB GVD "Modify descriptor" 2011-06-04 RCSB #