data_3LW # _chem_comp.id 3LW _chem_comp.name "(3s,5s,7s)-N-[(5-bromothiophen-2-yl)methyl]tricyclo[3.3.1.1~3,7~]decan-1-aminium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H21 Br N S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2014-09-19 _chem_comp.pdbx_modified_date 2014-12-19 _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 327.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3LW _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 2MUV _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 3LW S S S 0 1 Y N N 2.562 8.478 0.548 -2.088 -0.834 -0.424 S 3LW 1 3LW BR BR BR 0 0 N N N 4.184 10.848 1.278 -5.219 -0.250 0.176 BR 3LW 2 3LW C1 C1 C 0 1 Y N N 2.750 9.925 0.443 -3.413 0.261 -0.053 C1 3LW 3 3LW C2 C2 C 0 1 Y N N 1.806 10.510 -0.302 -2.949 1.509 0.043 C2 3LW 4 3LW N2 N2 N 1 1 N N N 1.623 6.005 -0.452 1.239 0.151 0.578 N2 3LW 5 3LW C3 C3 C 0 1 Y N N 0.965 9.569 -0.729 -1.586 1.641 -0.165 C3 3LW 6 3LW C5 C5 C 0 1 N N N 0.649 7.092 -0.548 0.534 0.379 -0.691 C5 3LW 7 3LW C10 C10 C 0 1 N N N 1.118 4.648 -0.227 2.681 0.031 0.322 C10 3LW 8 3LW C12 C12 C 0 1 Y N N 1.344 8.375 -0.274 -0.945 0.502 -0.429 C12 3LW 9 3LW C61 C61 C 0 1 N N N 2.284 3.622 -0.128 3.415 -0.206 1.644 C61 3LW 10 3LW C62 C62 C 0 1 N N N 0.196 4.173 -1.393 3.194 1.320 -0.322 C62 3LW 11 3LW C63 C63 C 0 1 N N N 0.309 4.523 1.103 2.935 -1.147 -0.621 C63 3LW 12 3LW C71 C71 C 0 1 N N N 1.757 2.188 0.092 4.916 -0.332 1.378 C71 3LW 13 3LW C72 C72 C 0 1 N N N -0.321 2.746 -1.157 4.695 1.195 -0.588 C72 3LW 14 3LW C73 C73 C 0 1 N N N -0.214 3.091 1.312 4.436 -1.272 -0.887 C73 3LW 15 3LW C81 C81 C 0 1 N N N 0.855 1.773 -1.071 5.429 0.958 0.734 C81 3LW 16 3LW C82 C82 C 0 1 N N N -1.128 2.698 0.144 4.950 0.018 -1.531 C82 3LW 17 3LW C83 C83 C 0 1 N N N 0.966 2.123 1.401 5.170 -1.509 0.435 C83 3LW 18 3LW H2 H2 H 0 1 N N N 1.737 11.565 -0.520 -3.587 2.351 0.264 H2 3LW 19 3LW H3 H3 H 0 1 N N N 0.102 9.748 -1.353 -1.081 2.595 -0.117 H3 3LW 20 3LW H5 H5 H 0 1 N N N 0.216 7.113 -1.559 0.900 1.297 -1.150 H5 3LW 21 3LW H61 H61 H 0 1 N N N 2.865 3.650 -1.061 3.233 0.633 2.316 H61 3LW 22 3LW H81 H81 H 0 1 N N N 1.427 1.801 -2.010 5.248 1.797 1.405 H81 3LW 23 3LW H62 H62 H 0 1 N N N -0.663 4.856 -1.470 2.671 1.489 -1.263 H62 3LW 24 3LW H82 H82 H 0 1 N N N -1.971 3.402 0.082 4.426 0.186 -2.472 H82 3LW 25 3LW HN2 HN2 H 0 1 N N N 2.140 5.992 -1.308 1.071 0.928 1.200 HN2 3LW 26 3LW H63 H63 H 0 1 N N N 0.963 4.791 1.946 2.569 -2.065 -0.162 H63 3LW 27 3LW H83 H83 H 0 1 N N N 0.594 1.100 1.558 6.240 -1.598 0.245 H83 3LW 28 3LW H5A H5A H 0 1 N N N -0.152 6.939 0.191 0.715 -0.460 -1.363 H5A 3LW 29 3LW H61A H61A H 0 0 N N N 2.933 3.898 0.716 3.049 -1.125 2.103 H61A 3LW 30 3LW H62A H62A H 0 0 N N N 0.768 4.195 -2.332 3.013 2.159 0.350 H62A 3LW 31 3LW H63A H63A H 0 0 N N N -0.546 5.214 1.068 2.412 -0.978 -1.562 H63A 3LW 32 3LW H71 H71 H 0 1 N N N 2.611 1.498 0.151 5.439 -0.501 2.319 H71 3LW 33 3LW H72 H72 H 0 1 N N N -0.971 2.455 -1.996 5.061 2.114 -1.047 H72 3LW 34 3LW H73 H73 H 0 1 N N N -0.788 3.050 2.250 4.618 -2.111 -1.559 H73 3LW 35 3LW H81A H81A H 0 0 N N N 0.479 0.753 -0.901 6.499 0.869 0.544 H81A 3LW 36 3LW H82A H82A H 0 0 N N N -1.512 1.680 0.303 6.019 -0.072 -1.721 H82A 3LW 37 3LW H83A H83A H 0 0 N N N 1.616 2.409 2.241 4.805 -2.428 0.893 H83A 3LW 38 3LW HN2A HN2A H 0 0 N N N 2.238 6.223 0.306 0.901 -0.699 1.003 HN2A 3LW 39 # 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 3LW S C1 SING Y N 1 3LW S C12 SING Y N 2 3LW BR C1 SING N N 3 3LW C1 C2 DOUB Y N 4 3LW C2 C3 SING Y N 5 3LW C2 H2 SING N N 6 3LW N2 C5 SING N N 7 3LW N2 C10 SING N N 8 3LW N2 HN2 SING N N 9 3LW N2 HN2A SING N N 10 3LW C3 C12 DOUB Y N 11 3LW C3 H3 SING N N 12 3LW C5 C12 SING N N 13 3LW C5 H5 SING N N 14 3LW C5 H5A SING N N 15 3LW C10 C61 SING N N 16 3LW C10 C62 SING N N 17 3LW C10 C63 SING N N 18 3LW C61 C71 SING N N 19 3LW C61 H61 SING N N 20 3LW C61 H61A SING N N 21 3LW C62 C72 SING N N 22 3LW C62 H62 SING N N 23 3LW C62 H62A SING N N 24 3LW C63 C73 SING N N 25 3LW C63 H63 SING N N 26 3LW C63 H63A SING N N 27 3LW C71 C81 SING N N 28 3LW C71 C83 SING N N 29 3LW C71 H71 SING N N 30 3LW C72 C81 SING N N 31 3LW C72 C82 SING N N 32 3LW C72 H72 SING N N 33 3LW C73 C82 SING N N 34 3LW C73 C83 SING N N 35 3LW C73 H73 SING N N 36 3LW C81 H81 SING N N 37 3LW C81 H81A SING N N 38 3LW C82 H82 SING N N 39 3LW C82 H82A SING N N 40 3LW C83 H83 SING N N 41 3LW C83 H83A 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 3LW SMILES ACDLabs 12.01 "Brc1sc(cc1)C[NH2+]C34CC2CC(CC(C2)C3)C4" 3LW InChI InChI 1.03 "InChI=1S/C15H20BrNS/c16-14-2-1-13(18-14)9-17-15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,10-12,17H,3-9H2/p+1/t10-,11+,12-,15-" 3LW InChIKey InChI 1.03 IEDXEJPASCHMKZ-WUQLGEGHSA-O 3LW SMILES_CANONICAL CACTVS 3.385 "Brc1sc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1" 3LW SMILES CACTVS 3.385 "Brc1sc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1" 3LW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(sc1C[NH2+]C23CC4CC(C2)CC(C4)C3)Br" 3LW SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(sc1C[NH2+]C23CC4CC(C2)CC(C4)C3)Br" # 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 3LW "SYSTEMATIC NAME" ACDLabs 12.01 "(3s,5s,7s)-N-[(5-bromothiophen-2-yl)methyl]tricyclo[3.3.1.1~3,7~]decan-1-aminium" 3LW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-adamantyl-[(5-bromanylthiophen-2-yl)methyl]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3LW "Create component" 2014-09-19 RCSB 3LW "Other modification" 2014-12-15 RCSB 3LW "Initial release" 2014-12-24 RCSB #