data_SVM # _chem_comp.id SVM _chem_comp.name "1-[(1~{R},2~{R},4~{S})-2-bicyclo[2.2.1]heptanyl]-3-(2-pyridin-2-ylethyl)thiourea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H21 N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-11 _chem_comp.pdbx_modified_date 2020-07-17 _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 275.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SVM _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 5RA6 _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 SVM N1 N1 N 0 1 Y N N 51.275 119.522 32.629 -4.519 -0.598 -0.760 N1 SVM 1 SVM C4 C1 C 0 1 Y N N 51.205 117.732 31.017 -5.068 1.194 0.655 C4 SVM 2 SVM C5 C2 C 0 1 Y N N 52.562 117.734 30.921 -6.305 0.623 0.910 C5 SVM 3 SVM C6 C3 C 0 1 Y N N 53.297 118.640 31.677 -6.616 -0.581 0.297 C6 SVM 4 SVM C7 C4 C 0 1 Y N N 52.624 119.508 32.511 -5.687 -1.170 -0.540 C7 SVM 5 SVM C8 C5 C 0 1 N N R 44.011 120.968 31.451 3.114 -0.209 -0.237 C8 SVM 6 SVM C10 C6 C 0 1 N N S 42.160 119.585 32.195 4.989 0.583 1.141 C10 SVM 7 SVM C13 C7 C 0 1 N N R 43.128 120.375 30.305 4.296 0.365 -1.077 C13 SVM 8 SVM N N2 N 0 1 N N N 47.332 119.675 30.977 -0.433 0.737 -0.430 N SVM 9 SVM C C8 C 0 1 N N N 46.542 120.772 31.179 0.689 0.022 -0.216 C SVM 10 SVM C1 C9 C 0 1 N N N 48.733 119.748 30.906 -1.744 0.143 -0.154 C1 SVM 11 SVM C11 C10 C 0 1 N N N 41.134 120.574 31.640 5.895 -0.542 0.554 C11 SVM 12 SVM C12 C11 C 0 1 N N N 41.767 121.057 30.325 5.437 -0.686 -0.915 C12 SVM 13 SVM C14 C12 C 0 1 N N N 42.730 118.982 30.884 4.808 1.499 -0.121 C14 SVM 14 SVM C2 C13 C 0 1 N N N 49.133 118.669 31.866 -2.842 1.157 -0.479 C2 SVM 15 SVM C3 C14 C 0 1 Y N N 50.608 118.628 31.857 -4.190 0.547 -0.195 C3 SVM 16 SVM C9 C15 C 0 1 N N N 43.328 120.427 32.739 3.573 -0.065 1.232 C9 SVM 17 SVM N2 N3 N 0 1 N N N 45.243 120.349 31.267 1.895 0.568 -0.470 N2 SVM 18 SVM S S1 S 0 1 N N N 47.117 122.392 31.231 0.583 -1.580 0.379 S SVM 19 SVM H1 H1 H 0 1 N N N 50.612 117.037 30.441 -4.793 2.131 1.115 H1 SVM 20 SVM H2 H2 H 0 1 N N N 53.063 117.039 30.264 -7.011 1.106 1.570 H2 SVM 21 SVM H3 H3 H 0 1 N N N 54.375 118.664 31.612 -7.570 -1.054 0.473 H3 SVM 22 SVM H4 H4 H 0 1 N N N 53.199 120.209 33.097 -5.921 -2.108 -1.021 H4 SVM 23 SVM H5 H5 H 0 1 N N N 44.036 122.067 31.425 2.948 -1.258 -0.482 H5 SVM 24 SVM H6 H6 H 0 1 N N N 41.756 118.845 32.902 5.347 1.074 2.046 H6 SVM 25 SVM H7 H7 H 0 1 N N N 43.620 120.338 29.322 4.057 0.654 -2.101 H7 SVM 26 SVM H8 H8 H 0 1 N N N 46.894 118.782 30.875 -0.373 1.644 -0.767 H8 SVM 27 SVM H9 H9 H 0 1 N N N 49.096 119.537 29.889 -1.877 -0.747 -0.769 H9 SVM 28 SVM H10 H10 H 0 1 N N N 49.102 120.732 31.230 -1.804 -0.132 0.900 H10 SVM 29 SVM H11 H11 H 0 1 N N N 40.983 121.414 32.334 6.944 -0.246 0.597 H11 SVM 30 SVM H12 H12 H 0 1 N N N 40.171 120.076 31.452 5.742 -1.475 1.095 H12 SVM 31 SVM H13 H13 H 0 1 N N N 41.877 122.151 30.322 5.056 -1.691 -1.097 H13 SVM 32 SVM H14 H14 H 0 1 N N N 41.161 120.747 29.461 6.259 -0.462 -1.594 H14 SVM 33 SVM H15 H15 H 0 1 N N N 41.973 118.460 30.280 4.055 2.270 0.038 H15 SVM 34 SVM H16 H16 H 0 1 N N N 43.591 118.317 31.049 5.755 1.921 -0.458 H16 SVM 35 SVM H17 H17 H 0 1 N N N 48.765 118.903 32.876 -2.709 2.047 0.136 H17 SVM 36 SVM H18 H18 H 0 1 N N N 48.724 117.701 31.542 -2.782 1.432 -1.533 H18 SVM 37 SVM H19 H19 H 0 1 N N N 44.023 119.805 33.322 2.892 0.586 1.780 H19 SVM 38 SVM H20 H20 H 0 1 N N N 42.960 121.252 33.366 3.633 -1.043 1.709 H20 SVM 39 SVM H21 H21 H 0 1 N N N 45.160 119.356 31.177 1.954 1.475 -0.807 H21 SVM 40 # # 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 SVM C13 C12 SING N N 1 SVM C13 C14 SING N N 2 SVM C13 C8 SING N N 3 SVM C12 C11 SING N N 4 SVM C14 C10 SING N N 5 SVM C1 N SING N N 6 SVM C1 C2 SING N N 7 SVM C5 C4 DOUB Y N 8 SVM C5 C6 SING Y N 9 SVM N C SING N N 10 SVM C4 C3 SING Y N 11 SVM C S DOUB N N 12 SVM C N2 SING N N 13 SVM N2 C8 SING N N 14 SVM C8 C9 SING N N 15 SVM C11 C10 SING N N 16 SVM C6 C7 DOUB Y N 17 SVM C3 C2 SING N N 18 SVM C3 N1 DOUB Y N 19 SVM C10 C9 SING N N 20 SVM C7 N1 SING Y N 21 SVM C4 H1 SING N N 22 SVM C5 H2 SING N N 23 SVM C6 H3 SING N N 24 SVM C7 H4 SING N N 25 SVM C8 H5 SING N N 26 SVM C10 H6 SING N N 27 SVM C13 H7 SING N N 28 SVM N H8 SING N N 29 SVM C1 H9 SING N N 30 SVM C1 H10 SING N N 31 SVM C11 H11 SING N N 32 SVM C11 H12 SING N N 33 SVM C12 H13 SING N N 34 SVM C12 H14 SING N N 35 SVM C14 H15 SING N N 36 SVM C14 H16 SING N N 37 SVM C2 H17 SING N N 38 SVM C2 H18 SING N N 39 SVM C9 H19 SING N N 40 SVM C9 H20 SING N N 41 SVM N2 H21 SING N N 42 # # 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 SVM InChI InChI 1.03 "InChI=1S/C15H21N3S/c19-15(17-8-6-13-3-1-2-7-16-13)18-14-10-11-4-5-12(14)9-11/h1-3,7,11-12,14H,4-6,8-10H2,(H2,17,18,19)/t11-,12+,14+/m0/s1" SVM InChIKey InChI 1.03 OUSKFHAFKTWQAS-OUCADQQQSA-N SVM SMILES_CANONICAL CACTVS 3.385 "S=C(NCCc1ccccn1)N[C@@H]2C[C@H]3CC[C@@H]2C3" SVM SMILES CACTVS 3.385 "S=C(NCCc1ccccn1)N[CH]2C[CH]3CC[CH]2C3" SVM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)CCNC(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3" SVM SMILES "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)CCNC(=S)NC2CC3CCC2C3" # _pdbx_chem_comp_identifier.comp_id SVM _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1-[(1~{R},2~{R},4~{S})-2-bicyclo[2.2.1]heptanyl]-3-(2-pyridin-2-ylethyl)thiourea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SVM "Create component" 2020-03-11 RCSB SVM "Initial release" 2020-07-22 RCSB ##