data_1SV # _chem_comp.id 1SV _chem_comp.name "(4aS,7S)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydroquinolinium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H22 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2013-05-23 _chem_comp.pdbx_modified_date 2013-08-09 _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 192.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1SV _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 4KVI _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 1SV C2 C2 C 0 1 N N N 62.692 -66.656 26.165 3.000 -0.408 0.498 C2 1SV 1 1SV C1 C1 C 0 1 N N N 61.781 -67.231 27.235 2.256 -1.699 0.144 C1 1SV 2 1SV N1 N1 N 1 1 N N N 62.416 -68.320 27.947 1.107 -1.381 -0.695 N1 1SV 3 1SV C9 C9 C 0 1 N N N 63.353 -69.111 27.427 0.501 -0.267 -0.683 C9 1SV 4 1SV C4 C4 C 0 1 N N S 64.012 -68.810 26.100 0.887 0.894 0.188 C4 1SV 5 1SV C3 C3 C 0 1 N N N 63.223 -67.783 25.297 2.008 0.553 1.156 C3 1SV 6 1SV C8 C8 C 0 1 N N N 63.717 -70.332 28.233 -0.693 -0.088 -1.607 C8 1SV 7 1SV C7 C7 C 0 1 N N S 63.731 -71.583 27.360 -1.875 0.417 -0.773 C7 1SV 8 1SV C6 C6 C 0 1 N N N 64.481 -71.338 26.050 -1.470 1.691 -0.031 C6 1SV 9 1SV C5 C5 C 0 1 N N N 64.060 -70.091 25.276 -0.345 1.379 0.958 C5 1SV 10 1SV C10 C10 C 0 1 N N N 65.420 -68.294 26.371 1.371 2.032 -0.712 C10 1SV 11 1SV C11 C11 C 0 1 N N N 62.328 -72.067 27.106 -2.273 -0.640 0.225 C11 1SV 12 1SV C12 C12 C 0 1 N N N 61.239 -71.775 28.097 -1.550 -1.962 0.251 C12 1SV 13 1SV C13 C13 C 0 1 N N N 62.047 -72.764 26.020 -3.247 -0.410 1.069 C13 1SV 14 1SV H1 H1 H 0 1 N N N 63.534 -66.132 26.642 3.811 -0.631 1.192 H1 1SV 15 1SV H2 H2 H 0 1 N N N 62.125 -65.948 25.542 3.405 0.043 -0.407 H2 1SV 16 1SV H3 H3 H 0 1 N N N 61.526 -66.436 27.952 2.926 -2.368 -0.396 H3 1SV 17 1SV H4 H4 H 0 1 N N N 60.862 -67.604 26.759 1.915 -2.185 1.058 H4 1SV 18 1SV H5 H5 H 0 1 N N N 63.881 -67.356 24.526 1.588 0.081 2.044 H5 1SV 19 1SV H6 H6 H 0 1 N N N 62.373 -68.288 24.815 2.525 1.468 1.446 H6 1SV 20 1SV H7 H7 H 0 1 N N N 62.979 -70.464 29.038 -0.452 0.641 -2.381 H7 1SV 21 1SV H8 H8 H 0 1 N N N 64.716 -70.189 28.671 -0.948 -1.042 -2.067 H8 1SV 22 1SV H9 H9 H 0 1 N N N 64.267 -72.370 27.910 -2.717 0.632 -1.430 H9 1SV 23 1SV H10 H10 H 0 1 N N N 64.322 -72.211 25.400 -1.125 2.435 -0.749 H10 1SV 24 1SV H11 H11 H 0 1 N N N 65.552 -71.246 26.284 -2.330 2.083 0.512 H11 1SV 25 1SV H12 H12 H 0 1 N N N 64.775 -69.942 24.454 -0.672 0.601 1.648 H12 1SV 26 1SV H13 H13 H 0 1 N N N 63.057 -70.269 24.862 -0.092 2.280 1.518 H13 1SV 27 1SV H14 H14 H 0 1 N N N 65.364 -67.370 26.966 0.570 2.325 -1.391 H14 1SV 28 1SV H15 H15 H 0 1 N N N 65.988 -69.054 26.927 1.656 2.886 -0.097 H15 1SV 29 1SV H16 H16 H 0 1 N N N 65.924 -68.085 25.416 2.232 1.697 -1.291 H16 1SV 30 1SV H17 H17 H 0 1 N N N 61.650 -71.189 28.932 -0.648 -1.871 0.856 H17 1SV 31 1SV H18 H18 H 0 1 N N N 60.440 -71.201 27.605 -2.200 -2.723 0.681 H18 1SV 32 1SV H19 H19 H 0 1 N N N 60.829 -72.721 28.480 -1.279 -2.248 -0.765 H19 1SV 33 1SV H20 H20 H 0 1 N N N 61.041 -73.118 25.851 -3.765 0.538 1.051 H20 1SV 34 1SV H21 H21 H 0 1 N N N 62.823 -72.980 25.301 -3.533 -1.167 1.785 H21 1SV 35 1SV H22 H22 H 0 1 N N N 62.133 -68.489 28.891 0.785 -2.066 -1.302 H22 1SV 36 # 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 1SV C5 C6 SING N N 1 1SV C5 C4 SING N N 2 1SV C3 C4 SING N N 3 1SV C3 C2 SING N N 4 1SV C13 C11 DOUB N N 5 1SV C6 C7 SING N N 6 1SV C4 C10 SING N N 7 1SV C4 C9 SING N N 8 1SV C2 C1 SING N N 9 1SV C11 C7 SING N N 10 1SV C11 C12 SING N N 11 1SV C1 N1 SING N N 12 1SV C7 C8 SING N N 13 1SV C9 N1 DOUB N N 14 1SV C9 C8 SING N N 15 1SV C2 H1 SING N N 16 1SV C2 H2 SING N N 17 1SV C1 H3 SING N N 18 1SV C1 H4 SING N N 19 1SV C3 H5 SING N N 20 1SV C3 H6 SING N N 21 1SV C8 H7 SING N N 22 1SV C8 H8 SING N N 23 1SV C7 H9 SING N N 24 1SV C6 H10 SING N N 25 1SV C6 H11 SING N N 26 1SV C5 H12 SING N N 27 1SV C5 H13 SING N N 28 1SV C10 H14 SING N N 29 1SV C10 H15 SING N N 30 1SV C10 H16 SING N N 31 1SV C12 H17 SING N N 32 1SV C12 H18 SING N N 33 1SV C12 H19 SING N N 34 1SV C13 H20 SING N N 35 1SV C13 H21 SING N N 36 1SV N1 H22 SING N N 37 # 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 1SV SMILES ACDLabs 12.01 "C21=[NH+]CCCC1(CCC(/C(=C)C)C2)C" 1SV InChI InChI 1.03 "InChI=1S/C13H21N/c1-10(2)11-5-7-13(3)6-4-8-14-12(13)9-11/h11H,1,4-9H2,2-3H3/p+1/t11-,13+/m0/s1" 1SV InChIKey InChI 1.03 IUOUFRPMLZKTGM-WCQYABFASA-O 1SV SMILES_CANONICAL CACTVS 3.370 "CC(=C)[C@H]1CC[C@@]2(C)CCC[NH+]=C2C1" 1SV SMILES CACTVS 3.370 "CC(=C)[CH]1CC[C]2(C)CCC[NH+]=C2C1" 1SV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=C)[C@H]1CC[C@]2(CCC[NH+]=C2C1)C" 1SV SMILES "OpenEye OEToolkits" 1.7.6 "CC(=C)C1CCC2(CCC[NH+]=C2C1)C" # 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 1SV "SYSTEMATIC NAME" ACDLabs 12.01 "(4aS,7S)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydroquinolinium" 1SV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4aS,7S)-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-quinolin-1-ium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1SV "Create component" 2013-05-23 RCSB 1SV "Initial release" 2013-08-14 RCSB #