data_VWN # _chem_comp.id VWN _chem_comp.name "2-[(1-methyl-1H-benzimidazol-2-yl)methyl]-6-morpholin-4-ylpyrimidin-4(3H)-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-20 _chem_comp.pdbx_modified_date 2014-09-05 _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 325.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VWN _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 4AJW _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 VWN C1 C1 C 0 1 N N N -10.046 56.758 8.838 -2.168 -0.078 0.289 C1 VWN 1 VWN N2 N2 N 0 1 N N N -9.495 55.967 7.797 -2.088 -1.452 0.394 N2 VWN 2 VWN C3 C3 C 0 1 N N N -8.625 54.832 8.132 -3.131 -2.318 -0.178 C3 VWN 3 VWN C4 C4 C 0 1 N N N -7.764 54.476 6.948 -2.452 -3.389 -1.038 C4 VWN 4 VWN O5 O5 O 0 1 N N N -8.547 54.204 5.791 -1.440 -4.040 -0.267 O5 VWN 5 VWN C6 C6 C 0 1 N N N -9.314 55.353 5.446 -0.383 -3.177 0.159 C6 VWN 6 VWN C7 C7 C 0 1 N N N -10.253 55.745 6.558 -0.953 -2.094 1.075 C7 VWN 7 VWN N8 N8 N 0 1 N N N -11.115 57.526 8.493 -1.050 0.660 0.208 N8 VWN 8 VWN C9 C9 C 0 1 N N N -11.689 58.271 9.441 -1.102 1.960 0.108 C9 VWN 9 VWN N10 N10 N 0 1 N N N -11.242 58.307 10.765 -2.276 2.622 0.082 N10 VWN 10 VWN C11 C11 C 0 1 N N N -10.157 57.553 11.175 -3.441 1.945 0.159 C11 VWN 11 VWN C12 C12 C 0 1 N N N -9.553 56.757 10.152 -3.404 0.548 0.261 C12 VWN 12 VWN O13 O13 O 0 1 N N N -9.792 57.606 12.358 -4.508 2.539 0.136 O13 VWN 13 VWN C14 C14 C 0 1 Y N N -12.534 60.207 8.125 1.353 1.792 0.070 C14 VWN 14 VWN C15 C15 C 0 1 N N N -12.895 59.111 9.070 0.183 2.741 0.021 C15 VWN 15 VWN N16 N16 N 0 1 Y N N -13.333 60.563 7.032 1.934 1.214 -1.016 N16 VWN 16 VWN N17 N17 N 0 1 Y N N -11.452 60.942 8.242 1.957 1.409 1.157 N17 VWN 17 VWN C18 C18 C 0 1 Y N N -11.521 61.843 7.180 2.964 0.555 0.843 C18 VWN 18 VWN C19 C19 C 0 1 Y N N -12.670 61.626 6.425 2.964 0.418 -0.556 C19 VWN 19 VWN C20 C20 C 0 1 Y N N -12.978 62.398 5.313 3.899 -0.403 -1.170 C20 VWN 20 VWN C21 C21 C 0 1 Y N N -12.097 63.416 4.965 4.820 -1.082 -0.401 C21 VWN 21 VWN C22 C22 C 0 1 Y N N -10.944 63.646 5.710 4.819 -0.950 0.979 C22 VWN 22 VWN C23 C23 C 0 1 Y N N -10.644 62.864 6.820 3.910 -0.140 1.601 C23 VWN 23 VWN C24 C24 C 0 1 N N N -14.598 60.006 6.557 1.540 1.403 -2.415 C24 VWN 24 VWN H12 H12 H 0 1 N N N -8.699 56.142 10.396 -4.316 -0.027 0.321 H12 VWN 25 VWN H31C H31C H 0 0 N N N -7.982 55.104 8.982 -3.694 -2.794 0.625 H31C VWN 26 VWN H32C H32C H 0 0 N N N -9.245 53.966 8.405 -3.804 -1.723 -0.796 H32C VWN 27 VWN H71C H71C H 0 0 N N N -10.986 54.940 6.718 -0.184 -1.352 1.287 H71C VWN 28 VWN H72C H72C H 0 0 N N N -10.780 56.670 6.282 -1.293 -2.547 2.007 H72C VWN 29 VWN H41C H41C H 0 0 N N N -7.089 55.317 6.732 -3.193 -4.122 -1.359 H41C VWN 30 VWN H42C H42C H 0 0 N N N -7.170 53.584 7.195 -2.000 -2.921 -1.913 H42C VWN 31 VWN H61C H61C H 0 0 N N N -8.631 56.191 5.243 0.365 -3.757 0.699 H61C VWN 32 VWN H62C H62C H 0 0 N N N -9.902 55.132 4.543 0.077 -2.708 -0.711 H62C VWN 33 VWN H10 H10 H 0 1 N N N -11.715 58.888 11.427 -2.283 3.589 0.007 H10 VWN 34 VWN H151 H151 H 0 0 N N N -13.647 58.464 8.595 0.207 3.298 -0.916 H151 VWN 35 VWN H152 H152 H 0 0 N N N -13.316 59.553 9.985 0.244 3.436 0.858 H152 VWN 36 VWN H241 H241 H 0 0 N N N -14.926 60.552 5.660 2.090 2.244 -2.837 H241 VWN 37 VWN H242 H242 H 0 0 N N N -14.460 58.943 6.309 1.767 0.499 -2.981 H242 VWN 38 VWN H243 H243 H 0 0 N N N -15.360 60.103 7.344 0.470 1.605 -2.467 H243 VWN 39 VWN H23 H23 H 0 1 N N N -9.747 63.045 7.393 3.921 -0.039 2.676 H23 VWN 40 VWN H20 H20 H 0 1 N N N -13.873 62.214 4.737 3.904 -0.510 -2.245 H20 VWN 41 VWN H21 H21 H 0 1 N N N -12.310 64.036 4.106 5.549 -1.722 -0.878 H21 VWN 42 VWN H22 H22 H 0 1 N N N -10.274 64.442 5.422 5.546 -1.488 1.569 H22 VWN 43 # 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 VWN C1 N2 SING N N 1 VWN C1 N8 SING N N 2 VWN C1 C12 DOUB N N 3 VWN N2 C3 SING N N 4 VWN N2 C7 SING N N 5 VWN C3 C4 SING N N 6 VWN C4 O5 SING N N 7 VWN O5 C6 SING N N 8 VWN C6 C7 SING N N 9 VWN N8 C9 DOUB N N 10 VWN C9 N10 SING N N 11 VWN C9 C15 SING N N 12 VWN N10 C11 SING N N 13 VWN C11 C12 SING N N 14 VWN C11 O13 DOUB N N 15 VWN C14 C15 SING N N 16 VWN C14 N16 SING Y N 17 VWN C14 N17 DOUB Y N 18 VWN N16 C19 SING Y N 19 VWN N16 C24 SING N N 20 VWN N17 C18 SING Y N 21 VWN C18 C19 SING Y N 22 VWN C18 C23 DOUB Y N 23 VWN C19 C20 DOUB Y N 24 VWN C20 C21 SING Y N 25 VWN C21 C22 DOUB Y N 26 VWN C22 C23 SING Y N 27 VWN C12 H12 SING N N 28 VWN C3 H31C SING N N 29 VWN C3 H32C SING N N 30 VWN C7 H71C SING N N 31 VWN C7 H72C SING N N 32 VWN C4 H41C SING N N 33 VWN C4 H42C SING N N 34 VWN C6 H61C SING N N 35 VWN C6 H62C SING N N 36 VWN N10 H10 SING N N 37 VWN C15 H151 SING N N 38 VWN C15 H152 SING N N 39 VWN C24 H241 SING N N 40 VWN C24 H242 SING N N 41 VWN C24 H243 SING N N 42 VWN C23 H23 SING N N 43 VWN C20 H20 SING N N 44 VWN C21 H21 SING N N 45 VWN C22 H22 SING N N 46 # 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 VWN SMILES ACDLabs 12.01 "O=C1C=C(N=C(N1)Cc3nc2ccccc2n3C)N4CCOCC4" VWN InChI InChI 1.03 "InChI=1S/C17H19N5O2/c1-21-13-5-3-2-4-12(13)18-15(21)10-14-19-16(11-17(23)20-14)22-6-8-24-9-7-22/h2-5,11H,6-10H2,1H3,(H,19,20,23)" VWN InChIKey InChI 1.03 XLESLWHDVUIEMT-UHFFFAOYSA-N VWN SMILES_CANONICAL CACTVS 3.385 "Cn1c(CC2=NC(=CC(=O)N2)N3CCOCC3)nc4ccccc14" VWN SMILES CACTVS 3.385 "Cn1c(CC2=NC(=CC(=O)N2)N3CCOCC3)nc4ccccc14" VWN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cn1c2ccccc2nc1CC3=NC(=CC(=O)N3)N4CCOCC4" VWN SMILES "OpenEye OEToolkits" 1.9.2 "Cn1c2ccccc2nc1CC3=NC(=CC(=O)N3)N4CCOCC4" # 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 VWN "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(1-methyl-1H-benzimidazol-2-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4(3H)-one" VWN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[(1-methylbenzimidazol-2-yl)methyl]-4-morpholin-4-yl-1H-pyrimidin-6-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 VWN "Create component" 2012-02-20 EBI VWN "Modify descriptor" 2014-09-05 RCSB #