data_6SV # _chem_comp.id 6SV _chem_comp.name "1-cyclohexyl-3-[[(2~{R})-oxolan-2-yl]methyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H22 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-16 _chem_comp.pdbx_modified_date 2016-07-01 _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 226.315 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6SV _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 5LBA _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 6SV C1 C1 C 0 1 N N N 16.406 -70.377 6.683 -5.503 -0.041 -0.236 C1 6SV 1 6SV C2 C2 C 0 1 N N N 17.517 -69.770 7.521 -4.877 -1.147 0.615 C2 6SV 2 6SV C3 C3 C 0 1 N N N 17.127 -68.409 8.102 -3.470 -1.455 0.098 C3 6SV 3 6SV C4 C4 C 0 1 N N N 16.721 -67.381 7.055 -2.608 -0.194 0.186 C4 6SV 4 6SV C5 C5 C 0 1 N N N 16.259 -68.043 5.776 -3.233 0.913 -0.665 C5 6SV 5 6SV C6 C6 C 0 1 N N N 15.486 -69.293 6.160 -4.640 1.220 -0.148 C6 6SV 6 6SV N1 N1 N 0 1 N N N 17.806 -66.432 6.790 -1.260 -0.489 -0.310 N1 6SV 7 6SV C7 C7 C 0 1 N N N 17.730 -65.367 5.941 -0.213 0.248 0.109 C7 6SV 8 6SV O1 O1 O 0 1 N N N 16.942 -65.353 4.993 -0.385 1.157 0.898 O1 6SV 9 6SV N2 N2 N 0 1 N N N 18.531 -64.292 6.120 1.027 -0.023 -0.346 N2 6SV 10 6SV C8 C8 C 0 1 N N N 19.985 -64.413 6.141 2.166 0.778 0.109 C8 6SV 11 6SV C9 C9 C 0 1 N N R 20.642 -63.556 7.219 3.446 0.267 -0.554 C9 6SV 12 6SV C10 C10 C 0 1 N N N 20.737 -64.201 8.596 4.651 1.103 -0.082 C10 6SV 13 6SV C11 C11 C 0 1 N N N 21.964 -63.577 9.222 5.604 0.066 0.561 C11 6SV 14 6SV C12 C12 C 0 1 N N N 22.807 -63.069 8.097 5.122 -1.259 -0.082 C12 6SV 15 6SV O2 O2 O 0 1 N N N 22.002 -63.226 6.931 3.690 -1.094 -0.162 O2 6SV 16 6SV H1 H1 H 0 1 N N N 15.826 -71.077 7.302 -5.561 -0.369 -1.274 H1 6SV 17 6SV H2 H2 H 0 1 N N N 16.848 -70.919 5.833 -6.505 0.178 0.132 H2 6SV 18 6SV H3 H3 H 0 1 N N N 17.750 -70.455 8.350 -4.819 -0.819 1.653 H3 6SV 19 6SV H4 H4 H 0 1 N N N 18.408 -69.643 6.889 -5.491 -2.045 0.552 H4 6SV 20 6SV H5 H5 H 0 1 N N N 17.987 -68.012 8.661 -3.024 -2.243 0.704 H5 6SV 21 6SV H6 H6 H 0 1 N N N 16.280 -68.556 8.789 -3.528 -1.783 -0.940 H6 6SV 22 6SV H7 H7 H 0 1 N N N 15.868 -66.818 7.462 -2.549 0.134 1.224 H7 6SV 23 6SV H8 H8 H 0 1 N N N 17.128 -68.314 5.159 -2.619 1.811 -0.603 H8 6SV 24 6SV H9 H9 H 0 1 N N N 15.609 -67.358 5.213 -3.292 0.584 -1.703 H9 6SV 25 6SV H10 H10 H 0 1 N N N 14.756 -69.036 6.942 -5.086 2.008 -0.754 H10 6SV 26 6SV H11 H11 H 0 1 N N N 14.956 -69.671 5.274 -4.582 1.549 0.890 H11 6SV 27 6SV H12 H12 H 0 1 N N N 18.671 -66.577 7.270 -1.123 -1.214 -0.939 H12 6SV 28 6SV H13 H13 H 0 1 N N N 18.116 -63.390 6.241 1.164 -0.748 -0.976 H13 6SV 29 6SV H14 H14 H 0 1 N N N 20.246 -65.466 6.324 2.008 1.822 -0.162 H14 6SV 30 6SV H15 H15 H 0 1 N N N 20.376 -64.103 5.161 2.259 0.694 1.192 H15 6SV 31 6SV H16 H16 H 0 1 N N N 20.058 -62.629 7.318 3.353 0.331 -1.638 H16 6SV 32 6SV H17 H17 H 0 1 N N N 19.840 -63.978 9.193 5.133 1.591 -0.929 H17 6SV 33 6SV H18 H18 H 0 1 N N N 20.857 -65.291 8.508 4.337 1.842 0.656 H18 6SV 34 6SV H19 H19 H 0 1 N N N 22.519 -64.330 9.802 6.641 0.273 0.295 H19 6SV 35 6SV H20 H20 H 0 1 N N N 21.673 -62.747 9.882 5.480 0.042 1.643 H20 6SV 36 6SV H21 H21 H 0 1 N N N 23.732 -63.658 8.010 5.551 -1.381 -1.077 H21 6SV 37 6SV H22 H22 H 0 1 N N N 23.060 -62.010 8.252 5.378 -2.108 0.552 H22 6SV 38 # 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 6SV O1 C7 DOUB N N 1 6SV C5 C6 SING N N 2 6SV C5 C4 SING N N 3 6SV C7 N2 SING N N 4 6SV C7 N1 SING N N 5 6SV N2 C8 SING N N 6 6SV C8 C9 SING N N 7 6SV C6 C1 SING N N 8 6SV C1 C2 SING N N 9 6SV N1 C4 SING N N 10 6SV O2 C9 SING N N 11 6SV O2 C12 SING N N 12 6SV C4 C3 SING N N 13 6SV C9 C10 SING N N 14 6SV C2 C3 SING N N 15 6SV C12 C11 SING N N 16 6SV C10 C11 SING N N 17 6SV C1 H1 SING N N 18 6SV C1 H2 SING N N 19 6SV C2 H3 SING N N 20 6SV C2 H4 SING N N 21 6SV C3 H5 SING N N 22 6SV C3 H6 SING N N 23 6SV C4 H7 SING N N 24 6SV C5 H8 SING N N 25 6SV C5 H9 SING N N 26 6SV C6 H10 SING N N 27 6SV C6 H11 SING N N 28 6SV N1 H12 SING N N 29 6SV N2 H13 SING N N 30 6SV C8 H14 SING N N 31 6SV C8 H15 SING N N 32 6SV C9 H16 SING N N 33 6SV C10 H17 SING N N 34 6SV C10 H18 SING N N 35 6SV C11 H19 SING N N 36 6SV C11 H20 SING N N 37 6SV C12 H21 SING N N 38 6SV C12 H22 SING N N 39 # 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 6SV InChI InChI 1.03 "InChI=1S/C12H22N2O2/c15-12(13-9-11-7-4-8-16-11)14-10-5-2-1-3-6-10/h10-11H,1-9H2,(H2,13,14,15)/t11-/m1/s1" 6SV InChIKey InChI 1.03 RYUZWZOTJULRNS-LLVKDONJSA-N 6SV SMILES_CANONICAL CACTVS 3.385 "O=C(NC[C@H]1CCCO1)NC2CCCCC2" 6SV SMILES CACTVS 3.385 "O=C(NC[CH]1CCCO1)NC2CCCCC2" 6SV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C1CCC(CC1)NC(=O)NC[C@H]2CCCO2" 6SV SMILES "OpenEye OEToolkits" 2.0.5 "C1CCC(CC1)NC(=O)NCC2CCCO2" # 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 6SV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "1-cyclohexyl-3-[[(2~{R})-oxolan-2-yl]methyl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6SV "Create component" 2016-06-16 EBI 6SV "Initial release" 2016-07-06 RCSB #