data_5V3 # _chem_comp.id 5V3 _chem_comp.name "8-[[(phenylmethyl)amino]methyl]-1~{H}-pyrido[3,4-d]pyrimidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-04 _chem_comp.pdbx_modified_date 2015-12-24 _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 266.298 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5V3 _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 5F5C _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 5V3 C10 C1 C 0 1 Y N N 8.843 -4.413 20.289 -1.136 -1.134 -0.615 C10 5V3 1 5V3 C13 C2 C 0 1 Y N N 8.888 -1.974 18.844 -3.401 -1.492 0.901 C13 5V3 2 5V3 C01 C3 C 0 1 N N N 6.582 -4.659 22.139 2.466 -0.407 -1.342 C01 5V3 3 5V3 C02 C4 C 0 1 Y N N 6.529 -4.758 23.705 3.586 -0.009 -0.416 C02 5V3 4 5V3 C03 C5 C 0 1 Y N N 5.418 -5.308 24.315 4.368 -0.980 0.181 C03 5V3 5 5V3 C04 C6 C 0 1 Y N N 5.348 -5.426 25.717 5.395 -0.614 1.031 C04 5V3 6 5V3 C05 C7 C 0 1 Y N N 6.389 -4.967 26.490 5.641 0.723 1.282 C05 5V3 7 5V3 C06 C8 C 0 1 Y N N 7.503 -4.407 25.882 4.860 1.694 0.684 C06 5V3 8 5V3 C07 C9 C 0 1 Y N N 7.569 -4.307 24.485 3.836 1.329 -0.169 C07 5V3 9 5V3 N08 N1 N 0 1 N N N 7.243 -5.791 21.459 1.229 -0.578 -0.569 N08 5V3 10 5V3 C09 C10 C 0 1 N N N 8.666 -5.700 21.107 0.113 -0.968 -1.441 C09 5V3 11 5V3 C11 C11 C 0 1 Y N N 9.982 -3.556 20.434 -1.980 -0.050 -0.408 C11 5V3 12 5V3 C12 C12 C 0 1 Y N N 10.026 -2.368 19.721 -3.140 -0.232 0.368 C12 5V3 13 5V3 C14 C13 C 0 1 Y N N 7.823 -2.839 18.754 -2.512 -2.513 0.635 C14 5V3 14 5V3 N15 N2 N 0 1 Y N N 7.787 -4.020 19.444 -1.429 -2.307 -0.093 N15 5V3 15 5V3 C16 C14 C 0 1 N N N 11.208 -1.460 19.827 -4.024 0.928 0.577 C16 5V3 16 5V3 N17 N3 N 0 1 N N N 12.279 -1.869 20.654 -3.670 2.099 0.013 N17 5V3 17 5V3 C18 C15 C 0 1 N N N 12.247 -3.092 21.391 -2.582 2.217 -0.699 C18 5V3 18 5V3 N19 N4 N 0 1 N N N 11.083 -3.962 21.293 -1.732 1.201 -0.930 N19 5V3 19 5V3 O20 O1 O 0 1 N N N 11.218 -0.422 19.217 -5.042 0.832 1.239 O20 5V3 20 5V3 H1 H1 H 0 1 N N N 8.899 -1.042 18.298 -4.282 -1.667 1.502 H1 5V3 21 5V3 H2 H2 H 0 1 N N N 7.125 -3.739 21.874 2.321 0.370 -2.093 H2 5V3 22 5V3 H3 H3 H 0 1 N N N 5.549 -4.595 21.767 2.719 -1.346 -1.836 H3 5V3 23 5V3 H4 H4 H 0 1 N N N 4.593 -5.652 23.709 4.175 -2.024 -0.015 H4 5V3 24 5V3 H5 H5 H 0 1 N N N 4.482 -5.874 26.182 6.005 -1.373 1.498 H5 5V3 25 5V3 H6 H6 H 0 1 N N N 6.339 -5.042 27.566 6.444 1.009 1.946 H6 5V3 26 5V3 H7 H7 H 0 1 N N N 8.322 -4.047 26.487 5.052 2.738 0.881 H7 5V3 27 5V3 H8 H8 H 0 1 N N N 8.441 -3.873 24.018 3.228 2.087 -0.639 H8 5V3 28 5V3 H9 H9 H 0 1 N N N 6.743 -5.949 20.607 1.008 0.259 -0.051 H9 5V3 29 5V3 H11 H11 H 0 1 N N N 8.964 -6.573 20.508 0.350 -1.910 -1.935 H11 5V3 30 5V3 H12 H12 H 0 1 N N N 9.279 -5.655 22.019 -0.048 -0.195 -2.192 H12 5V3 31 5V3 H13 H13 H 0 1 N N N 6.989 -2.578 18.119 -2.698 -3.497 1.040 H13 5V3 32 5V3 H14 H14 H 0 1 N N N 13.081 -3.370 22.018 -2.353 3.182 -1.126 H14 5V3 33 5V3 H15 H15 H 0 1 N N N 11.042 -4.820 21.805 -0.938 1.350 -1.468 H15 5V3 34 # 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 5V3 C14 C13 DOUB Y N 1 5V3 C14 N15 SING Y N 2 5V3 C13 C12 SING Y N 3 5V3 O20 C16 DOUB N N 4 5V3 N15 C10 DOUB Y N 5 5V3 C12 C16 SING N N 6 5V3 C12 C11 DOUB Y N 7 5V3 C16 N17 SING N N 8 5V3 C10 C11 SING Y N 9 5V3 C10 C09 SING N N 10 5V3 C11 N19 SING N N 11 5V3 N17 C18 DOUB N N 12 5V3 C09 N08 SING N N 13 5V3 N19 C18 SING N N 14 5V3 N08 C01 SING N N 15 5V3 C01 C02 SING N N 16 5V3 C02 C03 DOUB Y N 17 5V3 C02 C07 SING Y N 18 5V3 C03 C04 SING Y N 19 5V3 C07 C06 DOUB Y N 20 5V3 C04 C05 DOUB Y N 21 5V3 C06 C05 SING Y N 22 5V3 C13 H1 SING N N 23 5V3 C01 H2 SING N N 24 5V3 C01 H3 SING N N 25 5V3 C03 H4 SING N N 26 5V3 C04 H5 SING N N 27 5V3 C05 H6 SING N N 28 5V3 C06 H7 SING N N 29 5V3 C07 H8 SING N N 30 5V3 N08 H9 SING N N 31 5V3 C09 H11 SING N N 32 5V3 C09 H12 SING N N 33 5V3 C14 H13 SING N N 34 5V3 C18 H14 SING N N 35 5V3 N19 H15 SING N N 36 # 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 5V3 InChI InChI 1.03 "InChI=1S/C15H14N4O/c20-15-12-6-7-17-13(14(12)18-10-19-15)9-16-8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2,(H,18,19,20)" 5V3 InChIKey InChI 1.03 YIEUEKVBIVGYSC-UHFFFAOYSA-N 5V3 SMILES_CANONICAL CACTVS 3.385 "O=C1N=CNc2c(CNCc3ccccc3)nccc12" 5V3 SMILES CACTVS 3.385 "O=C1N=CNc2c(CNCc3ccccc3)nccc12" 5V3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)CNCc2c3c(ccn2)C(=O)N=CN3" 5V3 SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)CNCc2c3c(ccn2)C(=O)N=CN3" # 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 5V3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "8-[[(phenylmethyl)amino]methyl]-1~{H}-pyrido[3,4-d]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 5V3 "Create component" 2015-12-04 EBI 5V3 "Initial release" 2015-12-29 RCSB #