data_RUM # _chem_comp.id RUM _chem_comp.name "2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1(6H)-yl}methyl)benzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 Br N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 388.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RUM _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 3G0G _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 RUM N17 N17 N 0 1 N N N -45.335 -1.829 -32.759 -1.940 -1.610 1.887 N17 RUM 1 RUM C16 C16 C 0 1 N N N -45.847 -2.453 -31.923 -1.085 -2.141 1.361 C16 RUM 2 RUM C15 C15 C 0 1 Y N N -46.480 -3.136 -31.044 -0.006 -2.809 0.698 C15 RUM 3 RUM C14 C14 C 0 1 Y N N -47.824 -3.406 -31.250 0.656 -3.866 1.326 C14 RUM 4 RUM C13 C13 C 0 1 Y N N -48.525 -4.175 -30.307 1.695 -4.506 0.682 C13 RUM 5 RUM C12 C12 C 0 1 Y N N -47.921 -4.669 -29.148 2.081 -4.103 -0.584 C12 RUM 6 RUM C11 C11 C 0 1 Y N N -46.579 -4.402 -28.903 1.429 -3.056 -1.213 C11 RUM 7 RUM C10 C10 C 0 1 Y N N -45.820 -3.658 -29.808 0.385 -2.412 -0.582 C10 RUM 8 RUM C9 C9 C 0 1 N N N -44.354 -3.404 -29.503 -0.328 -1.276 -1.271 C9 RUM 9 RUM N2 N2 N 0 1 N N N -44.014 -1.978 -29.609 0.060 -0.008 -0.650 N2 RUM 10 RUM C3 C3 C 0 1 N N N -42.946 -1.486 -30.415 -0.892 0.838 -0.172 C3 RUM 11 RUM N4 N4 N 0 1 N N N -42.677 -0.146 -30.445 -0.567 1.984 0.390 N4 RUM 12 RUM C5 C5 C 0 1 N N N -43.384 0.778 -29.772 0.705 2.359 0.513 C5 RUM 13 RUM C6 C6 C 0 1 N N N -44.440 0.382 -28.970 1.704 1.552 0.052 C6 RUM 14 RUM BR7 BR7 BR 0 0 N N N -45.868 1.636 -28.970 3.515 2.072 0.220 BR7 RUM 15 RUM C1 C1 C 0 1 N N N -44.772 -1.039 -28.881 1.365 0.324 -0.545 C1 RUM 16 RUM O8 O8 O 0 1 N N N -45.723 -1.358 -28.158 2.233 -0.425 -0.963 O8 RUM 17 RUM N18 N18 N 0 1 N N N -42.072 -2.314 -31.142 -2.213 0.492 -0.278 N18 RUM 18 RUM C23 C23 C 0 1 N N N -41.846 -2.091 -32.587 -3.132 0.693 0.851 C23 RUM 19 RUM C22 C22 C 0 1 N N R -41.346 -3.365 -33.284 -4.336 1.508 0.368 C22 RUM 20 RUM N24 N24 N 0 1 N N N -42.464 -4.274 -33.548 -5.326 1.608 1.448 N24 RUM 21 RUM C21 C21 C 0 1 N N N -40.275 -4.056 -32.434 -4.966 0.812 -0.840 C21 RUM 22 RUM C20 C20 C 0 1 N N N -40.903 -4.495 -31.115 -3.946 0.736 -1.978 C20 RUM 23 RUM C19 C19 C 0 1 N N N -41.331 -3.272 -30.308 -2.739 -0.082 -1.524 C19 RUM 24 RUM H14 H14 H 0 1 N N N -48.327 -3.028 -32.128 0.356 -4.181 2.315 H14 RUM 25 RUM H13 H13 H 0 1 N N N -49.568 -4.392 -30.484 2.208 -5.323 1.167 H13 RUM 26 RUM H12 H12 H 0 1 N N N -48.494 -5.256 -28.446 2.895 -4.607 -1.084 H12 RUM 27 RUM H11 H11 H 0 1 N N N -46.118 -4.775 -28.001 1.736 -2.746 -2.201 H11 RUM 28 RUM H9 H9 H 0 1 N N N -44.143 -3.742 -28.478 -0.055 -1.263 -2.326 H9 RUM 29 RUM H9A H9A H 0 1 N N N -43.750 -3.957 -30.238 -1.405 -1.413 -1.176 H9A RUM 30 RUM H5 H5 H 0 1 N N N -43.129 1.824 -29.857 0.946 3.304 0.977 H5 RUM 31 RUM H23 H23 H 0 1 N N N -42.795 -1.783 -33.050 -3.471 -0.274 1.222 H23 RUM 32 RUM H23A H23A H 0 0 N N N -41.078 -1.311 -32.700 -2.620 1.231 1.648 H23A RUM 33 RUM H22 H22 H 0 1 N N N -40.893 -3.084 -34.246 -4.007 2.507 0.081 H22 RUM 34 RUM HN24 HN24 H 0 0 N N N -42.935 -4.481 -32.691 -6.130 2.142 1.153 HN24 RUM 35 RUM HN2A HN2A H 0 0 N N N -43.103 -3.840 -34.183 -5.599 0.693 1.774 HN2A RUM 36 RUM H21 H21 H 0 1 N N N -39.886 -4.934 -32.970 -5.273 -0.196 -0.560 H21 RUM 37 RUM H21A H21A H 0 0 N N N -39.446 -3.360 -32.240 -5.838 1.377 -1.171 H21A RUM 38 RUM H20 H20 H 0 1 N N N -41.784 -5.120 -31.322 -4.403 0.262 -2.846 H20 RUM 39 RUM H20A H20A H 0 0 N N N -40.164 -5.069 -30.537 -3.621 1.743 -2.243 H20A RUM 40 RUM H19 H19 H 0 1 N N N -40.433 -2.777 -29.910 -1.969 -0.053 -2.294 H19 RUM 41 RUM H19A H19A H 0 0 N N N -41.990 -3.606 -29.493 -3.046 -1.114 -1.350 H19A RUM 42 # 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 RUM N17 C16 TRIP N N 1 RUM C16 C15 SING N N 2 RUM C15 C10 SING Y N 3 RUM C14 C15 DOUB Y N 4 RUM C14 C13 SING Y N 5 RUM C14 H14 SING N N 6 RUM C13 C12 DOUB Y N 7 RUM C13 H13 SING N N 8 RUM C12 C11 SING Y N 9 RUM C12 H12 SING N N 10 RUM C11 H11 SING N N 11 RUM C10 C11 DOUB Y N 12 RUM C10 C9 SING N N 13 RUM C9 H9 SING N N 14 RUM C9 H9A SING N N 15 RUM N2 C9 SING N N 16 RUM N2 C1 SING N N 17 RUM C3 N2 SING N N 18 RUM N4 C3 DOUB N N 19 RUM N4 C5 SING N N 20 RUM C5 C6 DOUB N N 21 RUM C5 H5 SING N N 22 RUM C6 C1 SING N N 23 RUM C6 BR7 SING N N 24 RUM C1 O8 DOUB N N 25 RUM N18 C3 SING N N 26 RUM N18 C19 SING N N 27 RUM C23 N18 SING N N 28 RUM C23 H23 SING N N 29 RUM C23 H23A SING N N 30 RUM C22 C23 SING N N 31 RUM C22 C21 SING N N 32 RUM C22 H22 SING N N 33 RUM N24 C22 SING N N 34 RUM N24 HN24 SING N N 35 RUM N24 HN2A SING N N 36 RUM C21 C20 SING N N 37 RUM C21 H21 SING N N 38 RUM C21 H21A SING N N 39 RUM C20 C19 SING N N 40 RUM C20 H20 SING N N 41 RUM C20 H20A SING N N 42 RUM C19 H19 SING N N 43 RUM C19 H19A SING N N 44 # 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 RUM SMILES ACDLabs 10.04 "N#Cc1ccccc1CN3C(=O)C(Br)=CN=C3N2CC(N)CCC2" RUM SMILES_CANONICAL CACTVS 3.341 "N[C@@H]1CCCN(C1)C2=NC=C(Br)C(=O)N2Cc3ccccc3C#N" RUM SMILES CACTVS 3.341 "N[CH]1CCCN(C1)C2=NC=C(Br)C(=O)N2Cc3ccccc3C#N" RUM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)CN2C(=O)C(=CN=C2N3CCC[C@H](C3)N)Br)C#N" RUM SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)CN2C(=O)C(=CN=C2N3CCCC(C3)N)Br)C#N" RUM InChI InChI 1.03 "InChI=1S/C17H18BrN5O/c18-15-9-21-17(22-7-3-6-14(20)11-22)23(16(15)24)10-13-5-2-1-4-12(13)8-19/h1-2,4-5,9,14H,3,6-7,10-11,20H2/t14-/m1/s1" RUM InChIKey InChI 1.03 GGCILSXUAHLDMF-CQSZACIVSA-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 RUM "SYSTEMATIC NAME" ACDLabs 10.04 "2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1(6H)-yl}methyl)benzonitrile" RUM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxo-pyrimidin-1-yl]methyl]benzonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RUM "Create component" 2009-02-03 RCSB RUM "Modify descriptor" 2011-06-04 RCSB #