data_WLH # _chem_comp.id WLH _chem_comp.name "2-(4-METHYLPIPERAZIN-1-YL)-3,4,5,6,7,8-HEXAHYDROQUINAZOLIN-4-ONE" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C13 H20 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-06 _chem_comp.pdbx_modified_date 2015-07-24 _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 248.324 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WLH _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 5AL4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 WLH CAC CAC C 0 1 N N N -53.265 -41.899 19.227 -2.174 -1.232 -0.783 CAC WLH 1 WLH CAB CAB C 0 1 N N N -53.460 -41.237 20.458 -3.348 -1.427 0.182 CAB WLH 2 WLH NAR NAR N 0 1 N N N -53.930 -42.192 21.489 -4.275 -0.295 0.056 NAR WLH 3 WLH CAA CAA C 0 1 N N N -54.337 -41.389 22.675 -5.498 -0.526 0.836 CAA WLH 4 WLH CAF CAF C 0 1 N N N -55.246 -42.690 21.048 -3.631 0.967 0.446 CAF WLH 5 WLH CAE CAE C 0 1 N N N -55.079 -43.435 19.758 -2.469 1.260 -0.508 CAE WLH 6 WLH NAD NAD N 0 1 N N N -54.519 -42.548 18.755 -1.579 0.090 -0.533 NAD WLH 7 WLH CAG CAG C 0 1 N N N -54.803 -42.594 17.438 -0.232 0.227 -0.331 CAG WLH 8 WLH NAH NAH N 0 1 N N N -55.650 -43.513 16.951 0.524 -0.846 -0.250 NAH WLH 9 WLH CAI CAI C 0 1 N N N -55.966 -43.587 15.621 1.846 -0.768 -0.057 CAI WLH 10 WLH CAQ CAQ C 0 1 N N N -56.921 -44.589 15.290 2.620 -2.057 0.029 CAQ WLH 11 WLH CAP CAP C 0 1 N N N -57.523 -44.310 13.953 4.111 -1.805 -0.187 CAP WLH 12 WLH CAO CAO C 0 1 N N N -56.334 -44.190 13.004 4.551 -0.675 0.751 CAO WLH 13 WLH CAN CAN C 0 1 N N N -55.652 -42.878 13.274 3.916 0.627 0.265 CAN WLH 14 WLH CAJ CAJ C 0 1 N N N -55.352 -42.770 14.696 2.436 0.449 0.059 CAJ WLH 15 WLH CAK CAK C 0 1 N N N -54.427 -41.802 15.178 1.632 1.607 -0.019 CAK WLH 16 WLH OAL OAL O 0 1 N N N -53.815 -40.984 14.473 2.132 2.714 0.089 OAL WLH 17 WLH NAM NAM N 0 1 N N N -54.135 -41.725 16.539 0.306 1.472 -0.221 NAM WLH 18 WLH HAC1 HAC1 H 0 0 N N N -52.936 -41.167 18.475 -1.427 -2.007 -0.613 HAC1 WLH 19 WLH HAC2 HAC2 H 0 0 N N N -52.489 -42.669 19.353 -2.532 -1.283 -1.811 HAC2 WLH 20 WLH HAB1 HAB1 H 0 0 N N N -52.509 -40.790 20.784 -3.869 -2.353 -0.063 HAB1 WLH 21 WLH HAB2 HAB2 H 0 0 N N N -54.212 -40.445 20.328 -2.974 -1.479 1.204 HAB2 WLH 22 WLH HAA1 HAA1 H 0 0 N N N -54.694 -42.062 23.469 -5.239 -0.651 1.888 HAA1 WLH 23 WLH HAA2 HAA2 H 0 0 N N N -53.474 -40.815 23.042 -6.166 0.327 0.725 HAA2 WLH 24 WLH HAA3 HAA3 H 0 0 N N N -55.143 -40.697 22.390 -5.995 -1.426 0.475 HAA3 WLH 25 WLH HAF1 HAF1 H 0 0 N N N -55.660 -43.364 21.812 -4.358 1.777 0.394 HAF1 WLH 26 WLH HAF2 HAF2 H 0 0 N N N -55.930 -41.842 20.898 -3.253 0.882 1.465 HAF2 WLH 27 WLH HAE1 HAE1 H 0 0 N N N -54.402 -44.288 19.912 -2.856 1.448 -1.509 HAE1 WLH 28 WLH HAE2 HAE2 H 0 0 N N N -56.058 -43.802 19.417 -1.918 2.132 -0.155 HAE2 WLH 29 WLH HAM HAM H 0 1 N N N -53.463 -41.066 16.877 -0.261 2.257 -0.283 HAM WLH 30 WLH HAQ1 HAQ1 H 0 0 N N N -56.424 -45.570 15.267 2.470 -2.502 1.012 HAQ1 WLH 31 WLH HAQ2 HAQ2 H 0 0 N N N -57.715 -44.598 16.051 2.258 -2.745 -0.735 HAQ2 WLH 32 WLH HAP1 HAP1 H 0 0 N N N -58.182 -45.135 13.645 4.673 -2.711 0.040 HAP1 WLH 33 WLH HAP2 HAP2 H 0 0 N N N -58.097 -43.372 13.975 4.288 -1.513 -1.222 HAP2 WLH 34 WLH HAO1 HAO1 H 0 0 N N N -55.632 -45.018 13.179 4.217 -0.889 1.766 HAO1 WLH 35 WLH HAO2 HAO2 H 0 0 N N N -56.684 -44.221 11.962 5.637 -0.583 0.732 HAO2 WLH 36 WLH HAN1 HAN1 H 0 0 N N N -54.717 -42.825 12.697 4.084 1.408 1.007 HAN1 WLH 37 WLH HAN2 HAN2 H 0 0 N N N -56.314 -42.052 12.975 4.377 0.922 -0.678 HAN2 WLH 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 WLH CAC CAB SING N N 1 WLH CAC NAD SING N N 2 WLH CAB NAR SING N N 3 WLH NAR CAA SING N N 4 WLH NAR CAF SING N N 5 WLH CAF CAE SING N N 6 WLH CAE NAD SING N N 7 WLH NAD CAG SING N N 8 WLH CAG NAH DOUB N N 9 WLH CAG NAM SING N N 10 WLH NAH CAI SING N N 11 WLH CAI CAQ SING N N 12 WLH CAI CAJ DOUB N N 13 WLH CAQ CAP SING N N 14 WLH CAP CAO SING N N 15 WLH CAO CAN SING N N 16 WLH CAN CAJ SING N N 17 WLH CAJ CAK SING N N 18 WLH CAK OAL DOUB N N 19 WLH CAK NAM SING N N 20 WLH CAC HAC1 SING N N 21 WLH CAC HAC2 SING N N 22 WLH CAB HAB1 SING N N 23 WLH CAB HAB2 SING N N 24 WLH CAA HAA1 SING N N 25 WLH CAA HAA2 SING N N 26 WLH CAA HAA3 SING N N 27 WLH CAF HAF1 SING N N 28 WLH CAF HAF2 SING N N 29 WLH CAE HAE1 SING N N 30 WLH CAE HAE2 SING N N 31 WLH NAM HAM SING N N 32 WLH CAQ HAQ1 SING N N 33 WLH CAQ HAQ2 SING N N 34 WLH CAP HAP1 SING N N 35 WLH CAP HAP2 SING N N 36 WLH CAO HAO1 SING N N 37 WLH CAO HAO2 SING N N 38 WLH CAN HAN1 SING N N 39 WLH CAN HAN2 SING N N 40 # 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 WLH InChI InChI 1.03 "InChI=1S/C13H20N4O/c1-16-6-8-17(9-7-16)13-14-11-5-3-2-4-10(11)12(18)15-13/h2-9H2,1H3,(H,14,15,18)" WLH InChIKey InChI 1.03 SQCWABLHLAOJBR-UHFFFAOYSA-N WLH SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)C2=NC3=C(CCCC3)C(=O)N2" WLH SMILES CACTVS 3.385 "CN1CCN(CC1)C2=NC3=C(CCCC3)C(=O)N2" WLH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)C2=NC3=C(CCCC3)C(=O)N2" WLH SMILES "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)C2=NC3=C(CCCC3)C(=O)N2" # 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 WLH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WLH "Create component" 2015-03-06 EBI WLH "Initial release" 2015-07-29 RCSB #