data_M3Z # _chem_comp.id M3Z _chem_comp.name "6-[[methyl-(phenylmethyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-03 _chem_comp.pdbx_modified_date 2020-02-28 _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 245.277 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M3Z _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 6SZR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 M3Z CAC C1 C 0 1 N N N 0.265 -4.168 5.618 0.675 -0.090 1.460 CAC M3Z 1 M3Z CAF C2 C 0 1 Y N N -1.345 1.175 4.687 4.852 0.554 0.945 CAF M3Z 2 M3Z CAG C3 C 0 1 Y N N -1.145 -0.172 5.007 3.759 -0.290 1.018 CAG M3Z 3 M3Z CAH C4 C 0 1 Y N N -0.836 2.177 5.531 5.255 1.058 -0.277 CAH M3Z 4 M3Z CAI C5 C 0 1 Y N N 0.091 0.466 7.025 3.473 -0.124 -1.354 CAI M3Z 5 M3Z CAJ C6 C 0 1 N N N 1.232 -1.094 2.924 -3.151 -1.296 -0.186 CAJ M3Z 6 M3Z CAK C7 C 0 1 N N N -0.200 -2.003 6.515 1.879 -1.549 -0.052 CAK M3Z 7 M3Z CAL C8 C 0 1 N N N 1.693 -2.400 5.075 -0.542 -1.586 -0.004 CAL M3Z 8 M3Z CAQ C9 C 0 1 Y N N -0.425 -0.534 6.184 3.070 -0.629 -0.131 CAQ M3Z 9 M3Z CAR C10 C 0 1 N N N 1.751 -1.100 4.188 -1.763 -0.704 -0.035 CAR M3Z 10 M3Z CAS C11 C 0 1 Y N N -0.113 1.825 6.707 4.566 0.719 -1.426 CAS M3Z 11 M3Z CAT C12 C 0 1 N N N 1.313 0.087 2.162 -4.303 -0.307 -0.204 CAT M3Z 12 M3Z CAU C13 C 0 1 N N N 2.307 1.144 3.946 -2.716 1.402 0.043 CAU M3Z 13 M3Z NAO N1 N 0 1 N N N 2.268 0.047 4.677 -1.659 0.584 0.067 NAO M3Z 14 M3Z NAP N2 N 0 1 N N N 1.845 1.172 2.695 -3.988 1.002 -0.085 NAP M3Z 15 M3Z NAX N3 N 0 1 N N N 0.294 -2.734 5.333 0.659 -0.755 0.150 NAX M3Z 16 M3Z OAD O1 O 0 1 N N N 0.825 0.096 0.837 -5.452 -0.675 -0.321 OAD M3Z 17 M3Z OAE O2 O 0 1 N N N 2.850 2.282 4.476 -2.508 2.595 0.146 OAE M3Z 18 M3Z H1 H1 H 0 1 N N N -0.770 -4.481 5.822 0.667 -0.842 2.249 H1 M3Z 19 M3Z H2 H2 H 0 1 N N N 0.651 -4.722 4.750 1.575 0.519 1.548 H2 M3Z 20 M3Z H3 H3 H 0 1 N N N 0.892 -4.380 6.497 -0.205 0.546 1.555 H3 M3Z 21 M3Z H4 H4 H 0 1 N N N -1.889 1.444 3.794 5.387 0.822 1.844 H4 M3Z 22 M3Z H5 H5 H 0 1 N N N -1.538 -0.942 4.359 3.444 -0.684 1.973 H5 M3Z 23 M3Z H6 H6 H 0 1 N N N -0.994 3.217 5.287 6.109 1.718 -0.333 H6 M3Z 24 M3Z H7 H7 H 0 1 N N N 0.643 0.195 7.913 2.935 -0.390 -2.252 H7 M3Z 25 M3Z H8 H8 H 0 1 N N N 0.166 -1.350 3.011 -3.178 -1.865 -1.115 H8 M3Z 26 M3Z H9 H9 H 0 1 N N N 1.752 -1.880 2.357 -3.316 -1.989 0.639 H9 M3Z 27 M3Z H10 H10 H 0 1 N N N -1.150 -2.449 6.844 1.794 -2.114 -0.980 H10 M3Z 28 M3Z H11 H11 H 0 1 N N N 0.541 -2.081 7.324 2.006 -2.237 0.783 H11 M3Z 29 M3Z H12 H12 H 0 1 N N N 2.179 -3.232 4.544 -0.615 -2.278 0.835 H12 M3Z 30 M3Z H13 H13 H 0 1 N N N 2.212 -2.220 6.028 -0.477 -2.149 -0.935 H13 M3Z 31 M3Z H14 H14 H 0 1 N N N 0.278 2.597 7.353 4.881 1.114 -2.381 H14 M3Z 32 M3Z H15 H15 H 0 1 N N N 1.901 2.015 2.160 -4.696 1.665 -0.092 H15 M3Z 33 # # 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 M3Z OAD CAT DOUB N N 1 M3Z CAT NAP SING N N 2 M3Z CAT CAJ SING N N 3 M3Z NAP CAU SING N N 4 M3Z CAJ CAR SING N N 5 M3Z CAU OAE DOUB N N 6 M3Z CAU NAO SING N N 7 M3Z CAR NAO DOUB N N 8 M3Z CAR CAL SING N N 9 M3Z CAF CAG DOUB Y N 10 M3Z CAF CAH SING Y N 11 M3Z CAG CAQ SING Y N 12 M3Z CAL NAX SING N N 13 M3Z NAX CAC SING N N 14 M3Z NAX CAK SING N N 15 M3Z CAH CAS DOUB Y N 16 M3Z CAQ CAK SING N N 17 M3Z CAQ CAI DOUB Y N 18 M3Z CAS CAI SING Y N 19 M3Z CAC H1 SING N N 20 M3Z CAC H2 SING N N 21 M3Z CAC H3 SING N N 22 M3Z CAF H4 SING N N 23 M3Z CAG H5 SING N N 24 M3Z CAH H6 SING N N 25 M3Z CAI H7 SING N N 26 M3Z CAJ H8 SING N N 27 M3Z CAJ H9 SING N N 28 M3Z CAK H10 SING N N 29 M3Z CAK H11 SING N N 30 M3Z CAL H12 SING N N 31 M3Z CAL H13 SING N N 32 M3Z CAS H14 SING N N 33 M3Z NAP H15 SING N N 34 # # 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 M3Z InChI InChI 1.03 "InChI=1S/C13H15N3O2/c1-16(8-10-5-3-2-4-6-10)9-11-7-12(17)15-13(18)14-11/h2-6H,7-9H2,1H3,(H,15,17,18)" M3Z InChIKey InChI 1.03 RNBXCVLIBKJIGQ-UHFFFAOYSA-N M3Z SMILES_CANONICAL CACTVS 3.385 "CN(CC1=NC(=O)NC(=O)C1)Cc2ccccc2" M3Z SMILES CACTVS 3.385 "CN(CC1=NC(=O)NC(=O)C1)Cc2ccccc2" M3Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(Cc1ccccc1)CC2=NC(=O)NC(=O)C2" M3Z SMILES "OpenEye OEToolkits" 2.0.7 "CN(Cc1ccccc1)CC2=NC(=O)NC(=O)C2" # _pdbx_chem_comp_identifier.comp_id M3Z _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "6-[[methyl-(phenylmethyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M3Z "Create component" 2019-10-03 PDBE M3Z "Initial release" 2020-03-04 RCSB ##