data_M00 # _chem_comp.id M00 _chem_comp.name "N-[(2S)-1-hydroxybutan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H19 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-17 _chem_comp.pdbx_modified_date 2014-02-14 _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 289.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M00 _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 4L7R _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 M00 CAA CAA C 0 1 N N N 24.969 -3.649 14.105 5.242 1.309 -2.169 CAA M00 1 M00 CAI CAI C 0 1 N N N 23.812 -3.537 15.035 5.638 1.026 -0.719 CAI M00 2 M00 CAU CAU C 0 1 N N S 22.848 -2.485 14.485 4.771 -0.106 -0.165 CAU M00 3 M00 CAJ CAJ C 0 1 N N N 23.467 -1.181 13.941 5.249 -0.474 1.241 CAJ M00 4 M00 OAD OAD O 0 1 N N N 22.324 -0.411 13.467 5.252 0.695 2.063 OAD M00 5 M00 NAN NAN N 0 1 N N N 21.897 -3.126 13.487 3.374 0.331 -0.108 NAN M00 6 M00 CAP CAP C 0 1 N N N 20.580 -3.247 13.735 2.381 -0.579 -0.148 CAP M00 7 M00 OAB OAB O 0 1 N N N 20.025 -2.847 14.808 2.643 -1.760 -0.232 OAB M00 8 M00 CAK CAK C 0 1 N N N 19.846 -3.932 12.582 0.944 -0.128 -0.089 CAK M00 9 M00 CAL CAL C 0 1 N N N 19.213 -5.114 13.245 0.024 -1.349 -0.151 CAL M00 10 M00 CAQ CAQ C 0 1 N N N 18.300 -5.827 12.485 -1.413 -0.899 -0.092 CAQ M00 11 M00 NAM NAM N 0 1 N N N 18.690 -7.068 12.134 -1.657 0.373 -0.002 NAM M00 12 M00 CAS CAS C 0 1 Y N N 17.869 -7.856 11.418 -2.925 0.852 0.055 CAS M00 13 M00 CAG CAG C 0 1 Y N N 18.310 -9.138 11.130 -3.187 2.220 0.152 CAG M00 14 M00 CAE CAE C 0 1 Y N N 17.440 -9.967 10.431 -4.490 2.662 0.208 CAE M00 15 M00 CAF CAF C 0 1 Y N N 16.226 -9.518 9.986 -5.549 1.764 0.169 CAF M00 16 M00 CAH CAH C 0 1 Y N N 15.752 -8.240 10.283 -5.315 0.410 0.074 CAH M00 17 M00 CAT CAT C 0 1 Y N N 16.541 -7.383 11.004 -4.004 -0.058 0.016 CAT M00 18 M00 CAR CAR C 0 1 N N N 16.121 -6.082 11.364 -3.693 -1.492 -0.085 CAR M00 19 M00 OAC OAC O 0 1 N N N 15.004 -5.606 11.107 -4.576 -2.329 -0.123 OAC M00 20 M00 NAO NAO N 0 1 N N N 17.019 -5.351 12.096 -2.388 -1.845 -0.140 NAO M00 21 M00 H1 H1 H 0 1 N N N 25.674 -4.403 14.485 5.860 2.116 -2.564 H1 M00 22 M00 H2 H2 H 0 1 N N N 24.611 -3.951 13.110 5.392 0.411 -2.769 H2 M00 23 M00 H3 H3 H 0 1 N N N 25.476 -2.676 14.032 4.193 1.602 -2.209 H3 M00 24 M00 H4 H4 H 0 1 N N N 23.300 -4.508 15.108 6.687 0.733 -0.679 H4 M00 25 M00 H5 H5 H 0 1 N N N 24.165 -3.232 16.031 5.488 1.924 -0.119 H5 M00 26 M00 H6 H6 H 0 1 N N N 22.224 -2.180 15.338 4.852 -0.977 -0.816 H6 M00 27 M00 H7 H7 H 0 1 N N N 24.163 -1.394 13.116 4.577 -1.218 1.670 H7 M00 28 M00 H8 H8 H 0 1 N N N 23.998 -0.640 14.738 6.257 -0.883 1.187 H8 M00 29 M00 H9 H9 H 0 1 N N N 22.625 0.417 13.112 5.545 0.536 2.971 H9 M00 30 M00 H10 H10 H 0 1 N N N 22.261 -3.468 12.621 3.164 1.276 -0.041 H10 M00 31 M00 H11 H11 H 0 1 N N N 20.549 -4.248 11.797 0.770 0.410 0.843 H11 M00 32 M00 H12 H12 H 0 1 N N N 19.085 -3.268 12.147 0.734 0.529 -0.933 H12 M00 33 M00 H13 H13 H 0 1 N N N 18.692 -4.755 14.145 0.197 -1.888 -1.083 H13 M00 34 M00 H14 H14 H 0 1 N N N 20.017 -5.805 13.538 0.234 -2.006 0.693 H14 M00 35 M00 H15 H15 H 0 1 N N N 19.288 -9.479 11.436 -2.372 2.928 0.183 H15 M00 36 M00 H16 H16 H 0 1 N N N 17.729 -10.989 10.235 -4.691 3.721 0.283 H16 M00 37 M00 H17 H17 H 0 1 N N N 15.615 -10.175 9.385 -6.563 2.130 0.214 H17 M00 38 M00 H18 H18 H 0 1 N N N 14.773 -7.929 9.948 -6.142 -0.285 0.045 H18 M00 39 M00 H19 H19 H 0 1 N N N 16.757 -4.427 12.373 -2.145 -2.781 -0.208 H19 M00 40 # 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 M00 CAF CAH DOUB Y N 1 M00 CAF CAE SING Y N 2 M00 CAH CAT SING Y N 3 M00 CAE CAG DOUB Y N 4 M00 CAT CAR SING N N 5 M00 CAT CAS DOUB Y N 6 M00 OAC CAR DOUB N N 7 M00 CAG CAS SING Y N 8 M00 CAR NAO SING N N 9 M00 CAS NAM SING N N 10 M00 NAO CAQ SING N N 11 M00 NAM CAQ DOUB N N 12 M00 CAQ CAL SING N N 13 M00 CAK CAL SING N N 14 M00 CAK CAP SING N N 15 M00 OAD CAJ SING N N 16 M00 NAN CAP SING N N 17 M00 NAN CAU SING N N 18 M00 CAP OAB DOUB N N 19 M00 CAJ CAU SING N N 20 M00 CAA CAI SING N N 21 M00 CAU CAI SING N N 22 M00 CAA H1 SING N N 23 M00 CAA H2 SING N N 24 M00 CAA H3 SING N N 25 M00 CAI H4 SING N N 26 M00 CAI H5 SING N N 27 M00 CAU H6 SING N N 28 M00 CAJ H7 SING N N 29 M00 CAJ H8 SING N N 30 M00 OAD H9 SING N N 31 M00 NAN H10 SING N N 32 M00 CAK H11 SING N N 33 M00 CAK H12 SING N N 34 M00 CAL H13 SING N N 35 M00 CAL H14 SING N N 36 M00 CAG H15 SING N N 37 M00 CAE H16 SING N N 38 M00 CAF H17 SING N N 39 M00 CAH H18 SING N N 40 M00 NAO H19 SING N N 41 # 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 M00 SMILES ACDLabs 12.01 "O=C(NC(CC)CO)CCC2=Nc1c(cccc1)C(=O)N2" M00 InChI InChI 1.03 "InChI=1S/C15H19N3O3/c1-2-10(9-19)16-14(20)8-7-13-17-12-6-4-3-5-11(12)15(21)18-13/h3-6,10,19H,2,7-9H2,1H3,(H,16,20)(H,17,18,21)/t10-/m0/s1" M00 InChIKey InChI 1.03 INPZIMSQNZGLHQ-JTQLQIEISA-N M00 SMILES_CANONICAL CACTVS 3.370 "CC[C@@H](CO)NC(=O)CCC1=Nc2ccccc2C(=O)N1" M00 SMILES CACTVS 3.370 "CC[CH](CO)NC(=O)CCC1=Nc2ccccc2C(=O)N1" M00 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@@H](CO)NC(=O)CCC1=Nc2ccccc2C(=O)N1" M00 SMILES "OpenEye OEToolkits" 1.7.6 "CCC(CO)NC(=O)CCC1=Nc2ccccc2C(=O)N1" # 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 M00 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-1-hydroxybutan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide" M00 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2S)-1-oxidanylbutan-2-yl]-3-(4-oxidanylidene-3H-quinazolin-2-yl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M00 "Create component" 2013-06-17 RCSB M00 "Initial release" 2014-02-19 RCSB #