data_OUM # _chem_comp.id OUM _chem_comp.name "4-{[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl}benzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H22 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-05 _chem_comp.pdbx_modified_date 2020-04-24 _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 394.468 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OUM _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 6PO8 _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 OUM C10 C1 C 0 1 Y N N 117.561 244.288 359.396 -4.880 0.738 0.038 C10 OUM 1 OUM C22 C2 C 0 1 Y N N 120.000 247.735 357.077 -0.612 0.864 0.027 C22 OUM 2 OUM C24 C3 C 0 1 Y N N 122.432 247.781 356.966 1.492 -0.281 -0.082 C24 OUM 3 OUM C23 C4 C 0 1 Y N N 121.185 248.221 356.522 0.767 0.898 0.028 C23 OUM 4 OUM C25 C5 C 0 1 Y N N 122.496 246.847 357.982 0.832 -1.497 -0.203 C25 OUM 5 OUM C02 C6 C 0 1 Y N N 116.215 242.443 359.902 -6.917 1.833 0.141 C02 OUM 6 OUM C03 C7 C 0 1 Y N N 115.552 243.158 360.900 -7.623 0.627 0.031 C03 OUM 7 OUM C04 C8 C 0 1 Y N N 115.908 244.475 361.122 -6.944 -0.550 -0.071 C04 OUM 8 OUM C05 C9 C 0 1 Y N N 116.916 245.039 360.363 -5.536 -0.513 -0.076 C05 OUM 9 OUM C06 C10 C 0 1 Y N N 117.284 246.352 360.579 -4.780 -1.691 -0.191 C06 OUM 10 OUM C07 C11 C 0 1 Y N N 118.281 246.893 359.787 -3.422 -1.629 -0.193 C07 OUM 11 OUM C08 C12 C 0 1 Y N N 118.938 246.154 358.815 -2.760 -0.397 -0.080 C08 OUM 12 OUM C09 C13 C 0 1 Y N N 118.583 244.828 358.630 -3.477 0.780 0.034 C09 OUM 13 OUM C11 C14 C 0 1 N N N 115.246 245.314 362.181 -7.682 -1.859 -0.190 C11 OUM 14 OUM C21 C15 C 0 1 Y N N 120.070 246.780 358.077 -1.278 -0.356 -0.084 C21 OUM 15 OUM C26 C16 C 0 1 Y N N 121.319 246.356 358.525 -0.546 -1.538 -0.199 C26 OUM 16 OUM C27 C17 C 0 1 N N N 123.842 246.355 358.472 1.622 -2.774 -0.323 C27 OUM 17 OUM C30 C18 C 0 1 N N N 123.831 248.338 355.029 3.464 1.041 0.041 C30 OUM 18 OUM C31 C19 C 0 1 Y N N 125.273 248.709 354.754 4.963 0.885 0.016 C31 OUM 19 OUM C32 C20 C 0 1 Y N N 125.885 249.729 355.482 5.640 0.938 -1.189 C32 OUM 20 OUM C33 C21 C 0 1 Y N N 127.216 250.064 355.217 7.012 0.797 -1.220 C33 OUM 21 OUM C34 C22 C 0 1 Y N N 127.919 249.388 354.238 7.717 0.601 -0.031 C34 OUM 22 OUM C35 C23 C 0 1 Y N N 127.302 248.368 353.505 7.027 0.550 1.182 C35 OUM 23 OUM C36 C24 C 0 1 Y N N 125.986 248.036 353.769 5.656 0.697 1.199 C36 OUM 24 OUM C37 C25 C 0 1 N N N 129.143 249.687 353.987 9.141 0.454 -0.055 C37 OUM 25 OUM N01 N1 N 0 1 Y N N 117.199 243.017 359.200 -5.600 1.862 0.142 N01 OUM 26 OUM N02 N2 N 0 1 N N N 115.909 241.158 359.631 -7.621 3.023 0.244 N02 OUM 27 OUM N28 N3 N 0 1 N N N 123.943 246.478 359.938 2.077 -3.195 1.009 N28 OUM 28 OUM N38 N4 N 0 1 N N N 130.261 249.899 353.781 10.271 0.337 -0.075 N38 OUM 29 OUM O29 O1 O 0 1 N N N 123.605 248.264 356.434 2.850 -0.243 -0.087 O29 OUM 30 OUM H1 H1 H 0 1 N N N 119.043 248.098 356.732 -1.176 1.781 0.117 H1 OUM 31 OUM H2 H2 H 0 1 N N N 121.135 248.954 355.731 1.283 1.843 0.114 H2 OUM 32 OUM H3 H3 H 0 1 N N N 114.775 242.691 361.488 -8.703 0.631 0.033 H3 OUM 33 OUM H4 H4 H 0 1 N N N 116.806 246.942 361.347 -5.277 -2.646 -0.277 H4 OUM 34 OUM H5 H5 H 0 1 N N N 118.557 247.927 359.931 -2.846 -2.539 -0.282 H5 OUM 35 OUM H6 H6 H 0 1 N N N 119.096 244.222 357.898 -2.961 1.725 0.120 H6 OUM 36 OUM H7 H7 H 0 1 N N N 114.378 245.834 361.748 -7.857 -2.084 -1.242 H7 OUM 37 OUM H8 H8 H 0 1 N N N 114.912 244.667 363.005 -7.085 -2.654 0.257 H8 OUM 38 OUM H9 H9 H 0 1 N N N 115.964 246.055 362.564 -8.637 -1.786 0.330 H9 OUM 39 OUM H10 H10 H 0 1 N N N 121.372 245.624 359.318 -1.059 -2.484 -0.294 H10 OUM 40 OUM H11 H11 H 0 1 N N N 123.965 245.299 358.189 0.993 -3.552 -0.754 H11 OUM 41 OUM H12 H12 H 0 1 N N N 124.637 246.954 358.004 2.487 -2.607 -0.966 H12 OUM 42 OUM H13 H13 H 0 1 N N N 123.169 249.101 354.594 3.162 1.495 0.985 H13 OUM 43 OUM H14 H14 H 0 1 N N N 123.613 247.361 354.573 3.150 1.678 -0.786 H14 OUM 44 OUM H15 H15 H 0 1 N N N 125.334 250.257 356.246 5.093 1.088 -2.109 H15 OUM 45 OUM H16 H16 H 0 1 N N N 127.696 250.852 355.778 7.539 0.837 -2.162 H16 OUM 46 OUM H17 H17 H 0 1 N N N 127.851 247.843 352.737 7.567 0.403 2.106 H17 OUM 47 OUM H18 H18 H 0 1 N N N 125.509 247.248 353.206 5.121 0.658 2.136 H18 OUM 48 OUM H19 H19 H 0 1 N N N 116.505 240.819 358.903 -8.591 3.015 0.241 H19 OUM 49 OUM H20 H20 H 0 1 N N N 116.040 240.604 360.453 -7.143 3.864 0.321 H20 OUM 50 OUM H21 H21 H 0 1 N N N 124.838 246.148 360.240 2.611 -4.050 0.956 H21 OUM 51 OUM H22 H22 H 0 1 N N N 123.836 247.437 360.200 2.610 -2.464 1.457 H22 OUM 52 # # 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 OUM C35 C36 DOUB Y N 1 OUM C35 C34 SING Y N 2 OUM C36 C31 SING Y N 3 OUM N38 C37 TRIP N N 4 OUM C37 C34 SING N N 5 OUM C34 C33 DOUB Y N 6 OUM C31 C30 SING N N 7 OUM C31 C32 DOUB Y N 8 OUM C30 O29 SING N N 9 OUM C33 C32 SING Y N 10 OUM O29 C24 SING N N 11 OUM C23 C24 DOUB Y N 12 OUM C23 C22 SING Y N 13 OUM C24 C25 SING Y N 14 OUM C22 C21 DOUB Y N 15 OUM C25 C27 SING N N 16 OUM C25 C26 DOUB Y N 17 OUM C21 C26 SING Y N 18 OUM C21 C08 SING N N 19 OUM C27 N28 SING N N 20 OUM C09 C08 DOUB Y N 21 OUM C09 C10 SING Y N 22 OUM C08 C07 SING Y N 23 OUM N01 C10 DOUB Y N 24 OUM N01 C02 SING Y N 25 OUM C10 C05 SING Y N 26 OUM N02 C02 SING N N 27 OUM C07 C06 DOUB Y N 28 OUM C02 C03 DOUB Y N 29 OUM C05 C06 SING Y N 30 OUM C05 C04 DOUB Y N 31 OUM C03 C04 SING Y N 32 OUM C04 C11 SING N N 33 OUM C22 H1 SING N N 34 OUM C23 H2 SING N N 35 OUM C03 H3 SING N N 36 OUM C06 H4 SING N N 37 OUM C07 H5 SING N N 38 OUM C09 H6 SING N N 39 OUM C11 H7 SING N N 40 OUM C11 H8 SING N N 41 OUM C11 H9 SING N N 42 OUM C26 H10 SING N N 43 OUM C27 H11 SING N N 44 OUM C27 H12 SING N N 45 OUM C30 H13 SING N N 46 OUM C30 H14 SING N N 47 OUM C32 H15 SING N N 48 OUM C33 H16 SING N N 49 OUM C35 H17 SING N N 50 OUM C36 H18 SING N N 51 OUM N02 H19 SING N N 52 OUM N02 H20 SING N N 53 OUM N28 H21 SING N N 54 OUM N28 H22 SING N N 55 # # 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 OUM SMILES ACDLabs 12.01 "c21c(c(cc(n1)N)C)ccc(c2)c3ccc(c(CN)c3)OCc4ccc(cc4)C#N" OUM InChI InChI 1.03 "InChI=1S/C25H22N4O/c1-16-10-25(28)29-23-12-20(6-8-22(16)23)19-7-9-24(21(11-19)14-27)30-15-18-4-2-17(13-26)3-5-18/h2-12H,14-15,27H2,1H3,(H2,28,29)" OUM InChIKey InChI 1.03 PKODNLRUHCVLDH-UHFFFAOYSA-N OUM SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4ccc(cc4)C#N)c(CN)c3" OUM SMILES CACTVS 3.385 "Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4ccc(cc4)C#N)c(CN)c3" OUM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4ccc(cc4)C#N)N" OUM SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4ccc(cc4)C#N)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 OUM "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl}benzonitrile" OUM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[2-(aminomethyl)-4-(2-azanyl-4-methyl-quinolin-7-yl)phenoxy]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 OUM "Create component" 2019-07-05 RCSB OUM "Initial release" 2020-04-29 RCSB ##