data_H24 # _chem_comp.id H24 _chem_comp.name "(6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-08-30 _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 323.389 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H24 _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 2VA6 _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 H24 C1 C1 C 0 1 N N N 71.395 46.195 1.077 71.395 46.195 1.077 C1 H24 1 H24 O2 O2 O 0 1 N N N 71.202 47.196 2.094 71.202 47.196 2.094 O2 H24 2 H24 C3 C3 C 0 1 Y N N 71.916 47.071 3.259 71.916 47.071 3.259 C3 H24 3 H24 C4 C4 C 0 1 Y N N 72.954 46.164 3.437 72.954 46.164 3.437 C4 H24 4 H24 C5 C5 C 0 1 Y N N 73.611 46.087 4.644 73.611 46.087 4.644 C5 H24 5 H24 C6 C6 C 0 1 Y N N 73.224 46.895 5.695 73.224 46.895 5.695 C6 H24 6 H24 C7 C7 C 0 1 Y N N 72.182 47.810 5.545 72.182 47.810 5.545 C7 H24 7 H24 C8 C8 C 0 1 Y N N 71.520 47.875 4.322 71.520 47.875 4.322 C8 H24 8 H24 C9 C9 C 0 1 Y N N 71.747 48.641 6.704 71.747 48.641 6.704 C9 H24 9 H24 C10 C10 C 0 1 Y N N 72.688 49.100 7.614 72.688 49.100 7.614 C10 H24 10 H24 C11 C11 C 0 1 Y N N 72.298 49.825 8.716 72.298 49.825 8.716 C11 H24 11 H24 C12 C12 C 0 1 Y N N 70.965 50.073 8.946 70.965 50.073 8.946 C12 H24 12 H24 C13 C13 C 0 1 Y N N 69.997 49.618 8.063 69.997 49.618 8.063 C13 H24 13 H24 C14 C14 C 0 1 N N S 68.526 49.924 8.388 68.526 49.924 8.388 C14 H24 14 H24 C15 C15 C 0 1 N N N 68.364 51.404 8.751 68.364 51.404 8.751 C15 H24 15 H24 C18 C18 C 0 1 N N N 68.083 49.093 9.598 68.083 49.093 9.598 C18 H24 16 H24 C19 C19 C 0 1 N N N 67.707 47.688 9.236 67.707 47.688 9.236 C19 H24 17 H24 O20 O20 O 0 1 N N N 68.103 46.732 9.879 68.103 46.732 9.879 O20 H24 18 H24 N21 N21 N 0 1 N N N 66.955 47.551 8.118 66.955 47.551 8.118 N21 H24 19 H24 C22 C22 C 0 1 N N N 66.406 46.220 7.817 66.406 46.220 7.817 C22 H24 20 H24 C23 C23 C 0 1 N N N 66.832 48.643 7.204 66.832 48.643 7.204 C23 H24 21 H24 N24 N24 N 0 1 N N N 65.873 48.629 6.274 65.873 48.629 6.274 N24 H24 22 H24 N25 N25 N 0 1 N N N 67.647 49.674 7.217 67.647 49.674 7.217 N25 H24 23 H24 C26 C26 C 0 1 Y N N 70.397 48.889 6.949 70.397 48.889 6.949 C26 H24 24 H24 H1C1 1H1C H 0 0 N N N 71.444 46.679 0.090 71.444 46.679 0.090 H1C1 H24 25 H24 H1C2 2H1C H 0 0 N N N 72.334 45.655 1.268 72.334 45.655 1.268 H1C2 H24 26 H24 H1C3 3H1C H 0 0 N N N 70.554 45.486 1.096 70.554 45.486 1.096 H1C3 H24 27 H24 H4 H4 H 0 1 N N N 73.247 45.516 2.624 73.247 45.516 2.624 H4 H24 28 H24 H8 H8 H 0 1 N N N 70.691 48.556 4.198 70.691 48.556 4.198 H8 H24 29 H24 H5 H5 H 0 1 N N N 74.430 45.394 4.769 74.430 45.394 4.769 H5 H24 30 H24 H6 H6 H 0 1 N N N 73.734 46.818 6.644 73.734 46.818 6.644 H6 H24 31 H24 H10 H10 H 0 1 N N N 73.735 48.886 7.456 73.735 48.887 7.456 H10 H24 32 H24 H26 H26 H 0 1 N N N 69.653 48.510 6.265 69.653 48.510 6.265 H26 H24 33 H24 H11 H11 H 0 1 N N N 73.041 50.201 9.403 73.041 50.201 9.403 H11 H24 34 H24 H12 H12 H 0 1 N N N 70.669 50.628 9.824 70.669 50.628 9.824 H12 H24 35 H24 H151 1H15 H 0 0 N N N 68.325 51.512 9.845 68.325 51.512 9.845 H151 H24 36 H24 H152 2H15 H 0 0 N N N 69.218 51.974 8.357 69.218 51.974 8.357 H152 H24 37 H24 H153 3H15 H 0 0 N N N 67.432 51.789 8.312 67.432 51.789 8.312 H153 H24 38 H24 H181 1H18 H 0 0 N N N 68.916 49.054 10.315 68.916 49.054 10.315 H181 H24 39 H24 H182 2H18 H 0 0 N N N 67.191 49.576 10.023 67.191 49.576 10.023 H182 H24 40 H24 H221 1H22 H 0 0 N N N 66.269 46.116 6.730 66.269 46.117 6.731 H221 H24 41 H24 H222 2H22 H 0 0 N N N 67.103 45.447 8.174 67.103 45.447 8.174 H222 H24 42 H24 H223 3H22 H 0 0 N N N 65.436 46.101 8.322 65.436 46.101 8.322 H223 H24 43 H24 H241 1H24 H 0 0 N N N 65.326 47.796 6.358 65.326 47.796 6.358 H241 H24 44 H24 H242 2H24 H 0 0 N N N 65.724 49.346 5.593 65.724 49.346 5.593 H242 H24 45 # 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 H24 C1 O2 SING N N 1 H24 O2 C3 SING N N 2 H24 C3 C4 SING Y N 3 H24 C3 C8 DOUB Y N 4 H24 C4 C5 DOUB Y N 5 H24 C5 C6 SING Y N 6 H24 C6 C7 DOUB Y N 7 H24 C7 C8 SING Y N 8 H24 C7 C9 SING Y N 9 H24 C9 C10 SING Y N 10 H24 C9 C26 DOUB Y N 11 H24 C10 C11 DOUB Y N 12 H24 C11 C12 SING Y N 13 H24 C12 C13 DOUB Y N 14 H24 C13 C26 SING Y N 15 H24 C13 C14 SING N N 16 H24 C14 C15 SING N N 17 H24 C14 C18 SING N N 18 H24 C14 N25 SING N N 19 H24 C18 C19 SING N N 20 H24 C19 O20 DOUB N N 21 H24 C19 N21 SING N N 22 H24 N21 C22 SING N N 23 H24 N21 C23 SING N N 24 H24 C23 N25 DOUB N N 25 H24 C23 N24 SING N N 26 H24 C1 H1C1 SING N N 27 H24 C1 H1C2 SING N N 28 H24 C1 H1C3 SING N N 29 H24 C4 H4 SING N N 30 H24 C8 H8 SING N N 31 H24 C5 H5 SING N N 32 H24 C6 H6 SING N N 33 H24 C10 H10 SING N N 34 H24 C26 H26 SING N N 35 H24 C11 H11 SING N N 36 H24 C12 H12 SING N N 37 H24 C15 H151 SING N N 38 H24 C15 H152 SING N N 39 H24 C15 H153 SING N N 40 H24 C18 H181 SING N N 41 H24 C18 H182 SING N N 42 H24 C22 H221 SING N N 43 H24 C22 H222 SING N N 44 H24 C22 H223 SING N N 45 H24 N24 H241 SING N N 46 H24 N24 H242 SING N N 47 # 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 H24 SMILES ACDLabs 10.04 "O=C3N(C(=NC(c2cc(c1cccc(OC)c1)ccc2)(C)C3)N)C" H24 SMILES_CANONICAL CACTVS 3.341 "COc1cccc(c1)c2cccc(c2)[C@]3(C)CC(=O)N(C)C(=N3)N" H24 SMILES CACTVS 3.341 "COc1cccc(c1)c2cccc(c2)[C]3(C)CC(=O)N(C)C(=N3)N" H24 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@]1(CC(=O)N(C(=N1)N)C)c2cccc(c2)c3cccc(c3)OC" H24 SMILES "OpenEye OEToolkits" 1.5.0 "CC1(CC(=O)N(C(=N1)N)C)c2cccc(c2)c3cccc(c3)OC" H24 InChI InChI 1.03 "InChI=1S/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)/t19-/m0/s1" H24 InChIKey InChI 1.03 LQOCXPOKEPYGTJ-IBGZPJMESA-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 H24 "SYSTEMATIC NAME" ACDLabs 10.04 "(6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one" H24 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-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 H24 "Create component" 2007-08-30 RCSB H24 "Modify aromatic_flag" 2011-06-04 RCSB H24 "Modify descriptor" 2011-06-04 RCSB #