data_OLW # _chem_comp.id OLW _chem_comp.name "3-[({2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}amino)methyl]benzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-N-(3-cyanobenzyl)ethan-1-amine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-21 _chem_comp.pdbx_modified_date 2021-03-01 _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 304.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OLW _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 4D31 _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 OLW N01 N01 N 0 1 Y N N 10.540 1.979 59.410 5.432 -2.669 -0.315 N01 OLW 1 OLW C02 C02 C 0 1 Y N N 11.790 2.032 58.929 4.419 -1.893 -0.043 C02 OLW 2 OLW N03 N03 N 0 1 Y N N 12.493 1.487 59.917 4.821 -0.599 -0.163 N03 OLW 3 OLW C04 C04 C 0 1 Y N N 11.799 1.110 60.992 6.144 -0.622 -0.525 C04 OLW 4 OLW C05 C05 C 0 1 Y N N 10.502 1.437 60.662 6.502 -1.916 -0.613 C05 OLW 5 OLW "C1'" "C1'" C 0 1 Y N N 18.436 6.012 55.660 -3.707 -0.799 -0.190 "C1'" OLW 6 OLW N11 N11 N 0 1 Y N N 14.504 0.552 60.640 4.578 1.732 -0.115 N11 OLW 7 OLW C12 C12 C 0 1 Y N N 13.813 1.358 59.809 4.036 0.535 0.043 C12 OLW 8 OLW N13 N13 N 0 1 Y N N 14.427 2.081 58.853 2.768 0.389 0.391 N13 OLW 9 OLW C14 C14 C 0 1 Y N N 15.765 1.997 58.688 1.995 1.443 0.593 C14 OLW 10 OLW C15 C15 C 0 1 Y N N 16.498 1.172 59.530 2.530 2.713 0.437 C15 OLW 11 OLW C16 C16 C 0 1 Y N N 15.829 0.448 60.512 3.862 2.829 0.072 C16 OLW 12 OLW C17 C17 C 0 1 N N N 16.451 2.817 57.618 0.552 1.267 0.988 C17 OLW 13 OLW C18 C18 C 0 1 N N N 15.798 4.191 57.596 -0.153 0.377 -0.038 C18 OLW 14 OLW N19 N19 N 0 1 N N N 16.408 5.020 56.546 -1.560 0.205 0.347 N19 OLW 15 OLW "C2'" "C2'" C 0 1 Y N N 18.641 7.346 55.984 -4.655 0.099 -0.633 "C2'" OLW 16 OLW C20 C20 C 0 1 N N N 17.877 5.052 56.690 -2.270 -0.646 -0.617 C20 OLW 17 OLW "C3'" "C3'" C 0 1 Y N N 19.146 8.225 55.029 -5.987 -0.044 -0.235 "C3'" OLW 18 OLW "C4'" "C4'" C 0 1 Y N N 19.451 7.784 53.745 -6.347 -1.096 0.609 "C4'" OLW 19 OLW "C5'" "C5'" C 0 1 Y N N 19.246 6.452 53.417 -5.388 -1.987 1.044 "C5'" OLW 20 OLW "C6'" "C6'" C 0 1 Y N N 18.737 5.578 54.373 -4.070 -1.836 0.651 "C6'" OLW 21 OLW "C7'" "C7'" C 0 1 N N N 19.334 9.456 55.344 -6.977 0.884 -0.691 "C7'" OLW 22 OLW "N8'" "N8'" N 0 1 N N N 19.500 10.563 55.641 -7.763 1.621 -1.053 "N8'" OLW 23 OLW H02 H02 H 0 1 N N N 12.137 2.418 57.982 3.428 -2.223 0.230 H02 OLW 24 OLW H04 H04 H 0 1 N N N 12.165 0.658 61.902 6.777 0.235 -0.705 H04 OLW 25 OLW H05 H05 H 0 1 N N N 9.625 1.292 61.275 7.482 -2.285 -0.877 H05 OLW 26 OLW H15 H15 H 0 1 N N N 17.570 1.093 59.425 1.923 3.591 0.596 H15 OLW 27 OLW H16 H16 H 0 1 N N N 16.384 -0.201 61.173 4.311 3.803 -0.058 H16 OLW 28 OLW H17 H17 H 0 1 N N N 17.522 2.915 57.850 0.499 0.800 1.972 H17 OLW 29 OLW H17A H17A H 0 0 N N N 16.331 2.330 56.639 0.063 2.241 1.021 H17A OLW 30 OLW H18 H18 H 0 1 N N N 14.722 4.080 57.394 -0.100 0.844 -1.021 H18 OLW 31 OLW H18A H18A H 0 0 N N N 15.939 4.677 58.572 0.336 -0.597 -0.071 H18A OLW 32 OLW HN19 HN19 H 0 0 N N N 16.175 4.640 55.651 -1.636 -0.166 1.283 HN19 OLW 33 OLW "H2'" "H2'" H 0 1 N N N 18.409 7.702 56.977 -4.370 0.910 -1.285 "H2'" OLW 34 OLW H20 H20 H 0 1 N N N 18.289 4.046 56.523 -1.795 -1.626 -0.654 H20 OLW 35 OLW H20A H20A H 0 0 N N N 18.144 5.394 57.701 -2.231 -0.186 -1.604 H20A OLW 36 OLW "H4'" "H4'" H 0 1 N N N 19.844 8.472 53.011 -7.375 -1.212 0.920 "H4'" OLW 37 OLW "H5'" "H5'" H 0 1 N N N 19.480 6.095 52.425 -5.666 -2.801 1.698 "H5'" OLW 38 OLW "H6'" "H6'" H 0 1 N N N 18.573 4.543 54.111 -3.323 -2.536 0.995 "H6'" OLW 39 # # 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 OLW N01 C02 DOUB Y N 1 OLW N01 C05 SING Y N 2 OLW C02 N03 SING Y N 3 OLW N03 C04 SING Y N 4 OLW N03 C12 SING N N 5 OLW C04 C05 DOUB Y N 6 OLW "C1'" "C2'" DOUB Y N 7 OLW "C1'" C20 SING N N 8 OLW "C1'" "C6'" SING Y N 9 OLW N11 C12 DOUB Y N 10 OLW N11 C16 SING Y N 11 OLW C12 N13 SING Y N 12 OLW N13 C14 DOUB Y N 13 OLW C14 C15 SING Y N 14 OLW C14 C17 SING N N 15 OLW C15 C16 DOUB Y N 16 OLW C17 C18 SING N N 17 OLW C18 N19 SING N N 18 OLW N19 C20 SING N N 19 OLW "C2'" "C3'" SING Y N 20 OLW "C3'" "C4'" DOUB Y N 21 OLW "C3'" "C7'" SING N N 22 OLW "C4'" "C5'" SING Y N 23 OLW "C5'" "C6'" DOUB Y N 24 OLW "C7'" "N8'" TRIP N N 25 OLW C02 H02 SING N N 26 OLW C04 H04 SING N N 27 OLW C05 H05 SING N N 28 OLW C15 H15 SING N N 29 OLW C16 H16 SING N N 30 OLW C17 H17 SING N N 31 OLW C17 H17A SING N N 32 OLW C18 H18 SING N N 33 OLW C18 H18A SING N N 34 OLW N19 HN19 SING N N 35 OLW "C2'" "H2'" SING N N 36 OLW C20 H20 SING N N 37 OLW C20 H20A SING N N 38 OLW "C4'" "H4'" SING N N 39 OLW "C5'" "H5'" SING N N 40 OLW "C6'" "H6'" SING N N 41 # # 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 OLW SMILES ACDLabs 12.01 "N#Cc1cccc(c1)CNCCc2nc(ncc2)n3ccnc3" OLW InChI InChI 1.03 "InChI=1S/C17H16N6/c18-11-14-2-1-3-15(10-14)12-19-6-4-16-5-7-21-17(22-16)23-9-8-20-13-23/h1-3,5,7-10,13,19H,4,6,12H2" OLW InChIKey InChI 1.03 ODSRQJVZWSSZFG-UHFFFAOYSA-N OLW SMILES_CANONICAL CACTVS 3.385 "N#Cc1cccc(CNCCc2ccnc(n2)n3ccnc3)c1" OLW SMILES CACTVS 3.385 "N#Cc1cccc(CNCCc2ccnc(n2)n3ccnc3)c1" OLW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C#N)CNCCc2ccnc(n2)n3ccnc3" OLW SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C#N)CNCCc2ccnc(n2)n3ccnc3" # # 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 OLW "SYSTEMATIC NAME" ACDLabs 12.01 "3-[({2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}amino)methyl]benzonitrile" OLW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[[2-(2-imidazol-1-ylpyrimidin-4-yl)ethylamino]methyl]benzenecarbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OLW "Create component" 2014-10-21 EBI OLW "Initial release" 2014-12-24 RCSB OLW "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OLW _pdbx_chem_comp_synonyms.name "2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-N-(3-cyanobenzyl)ethan-1-amine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##