data_LES # _chem_comp.id LES _chem_comp.name "(3S)-N-(pyrimidin-2-yl)azepan-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-22 _chem_comp.pdbx_modified_date 2019-05-03 _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 192.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LES _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 5QOS _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 LES N1 N1 N 0 1 N N N -38.995 18.165 77.654 0.432 1.058 -0.483 N1 LES 1 LES N3 N2 N 0 1 Y N N -38.282 17.379 75.571 2.769 1.027 -0.498 N3 LES 2 LES C4 C1 C 0 1 N N N -39.118 18.269 80.139 -1.250 -0.582 -1.208 C4 LES 3 LES C5 C2 C 0 1 N N N -39.160 20.508 81.424 -3.497 -0.853 -0.350 C5 LES 4 LES C6 C3 C 0 1 Y N N -38.024 18.191 76.655 1.629 0.444 -0.158 C6 LES 5 LES C7 C4 C 0 1 Y N N -36.071 19.002 75.740 2.733 -1.327 0.814 C7 LES 6 LES C8 C5 C 0 1 Y N N -36.232 18.229 74.625 3.943 -0.745 0.472 C8 LES 7 LES N N3 N 0 1 N N N -38.638 19.135 81.246 -2.220 -1.477 -0.748 N LES 8 LES C C6 C 0 1 N N N -40.565 20.777 80.925 -3.348 -0.341 1.061 C LES 9 LES C1 C7 C 0 1 N N N -40.663 20.970 79.403 -2.955 1.146 1.086 C1 LES 10 LES C2 C8 C 0 1 N N N -40.444 19.751 78.551 -1.908 1.484 0.006 C2 LES 11 LES C3 C9 C 0 1 N N S -39.047 19.050 78.788 -0.838 0.429 -0.115 C3 LES 12 LES C9 C10 C 0 1 Y N N -37.334 17.440 74.575 3.930 0.466 -0.202 C9 LES 13 LES N2 N4 N 0 1 Y N N -36.957 19.014 76.792 1.607 -0.714 0.487 N2 LES 14 LES H1 H1 H 0 1 N N N -39.866 18.290 77.180 0.435 1.908 -0.952 H1 LES 15 LES H2 H2 H 0 1 N N N -40.159 17.970 80.334 -0.370 -1.143 -1.523 H2 LES 16 LES H3 H3 H 0 1 N N N -38.485 17.372 80.076 -1.648 -0.036 -2.064 H3 LES 17 LES H4 H4 H 0 1 N N N -38.482 21.193 80.893 -3.727 -0.024 -1.020 H4 LES 18 LES H5 H5 H 0 1 N N N -39.141 20.734 82.500 -4.297 -1.592 -0.391 H5 LES 19 LES H6 H6 H 0 1 N N N -35.200 19.638 75.799 2.709 -2.270 1.339 H6 LES 20 LES H7 H7 H 0 1 N N N -35.513 18.246 73.819 4.877 -1.224 0.726 H7 LES 21 LES H8 H8 H 0 1 N N N -38.834 18.645 82.095 -2.372 -2.219 -1.414 H8 LES 22 LES H10 H10 H 0 1 N N N -40.937 21.690 81.414 -4.293 -0.468 1.588 H10 LES 23 LES H11 H11 H 0 1 N N N -41.201 19.925 81.207 -2.576 -0.920 1.570 H11 LES 24 LES H12 H12 H 0 1 N N N -39.911 21.718 79.113 -3.846 1.751 0.917 H12 LES 25 LES H13 H13 H 0 1 N N N -41.669 21.356 79.180 -2.543 1.388 2.066 H13 LES 26 LES H14 H14 H 0 1 N N N -40.507 20.050 77.494 -2.413 1.586 -0.955 H14 LES 27 LES H15 H15 H 0 1 N N N -41.239 19.024 78.774 -1.437 2.435 0.257 H15 LES 28 LES H16 H16 H 0 1 N N N -38.232 19.789 78.797 -0.726 -0.090 0.837 H16 LES 29 LES H17 H17 H 0 1 N N N -37.476 16.822 73.701 4.856 0.946 -0.482 H17 LES 30 # # 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 LES C9 C8 DOUB Y N 1 LES C9 N3 SING Y N 2 LES C8 C7 SING Y N 3 LES N3 C6 DOUB Y N 4 LES C7 N2 DOUB Y N 5 LES C6 N2 SING Y N 6 LES C6 N1 SING N N 7 LES N1 C3 SING N N 8 LES C2 C3 SING N N 9 LES C2 C1 SING N N 10 LES C3 C4 SING N N 11 LES C1 C SING N N 12 LES C4 N SING N N 13 LES C C5 SING N N 14 LES N C5 SING N N 15 LES N1 H1 SING N N 16 LES C4 H2 SING N N 17 LES C4 H3 SING N N 18 LES C5 H4 SING N N 19 LES C5 H5 SING N N 20 LES C7 H6 SING N N 21 LES C8 H7 SING N N 22 LES N H8 SING N N 23 LES C H10 SING N N 24 LES C H11 SING N N 25 LES C1 H12 SING N N 26 LES C1 H13 SING N N 27 LES C2 H14 SING N N 28 LES C2 H15 SING N N 29 LES C3 H16 SING N N 30 LES C9 H17 SING N N 31 # # 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 LES SMILES ACDLabs 12.01 "N(C1CNCCCC1)c2ncccn2" LES InChI InChI 1.03 "InChI=1S/C10H16N4/c1-2-5-11-8-9(4-1)14-10-12-6-3-7-13-10/h3,6-7,9,11H,1-2,4-5,8H2,(H,12,13,14)/t9-/m0/s1" LES InChIKey InChI 1.03 PFXDAYBNPUUKPB-VIFPVBQESA-N LES SMILES_CANONICAL CACTVS 3.385 "C1CC[C@@H](CNC1)Nc2ncccn2" LES SMILES CACTVS 3.385 "C1CC[CH](CNC1)Nc2ncccn2" LES SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cnc(nc1)N[C@H]2CCCCNC2" LES SMILES "OpenEye OEToolkits" 2.0.6 "c1cnc(nc1)NC2CCCCNC2" # # 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 LES "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-N-(pyrimidin-2-yl)azepan-3-amine" LES "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-~{N}-pyrimidin-2-ylazepan-3-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LES "Create component" 2019-02-22 RCSB LES "Initial release" 2019-05-08 RCSB ##