data_1LW # _chem_comp.id 1LW _chem_comp.name "5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-24 _chem_comp.pdbx_modified_date 2013-04-26 _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 204.291 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1LW _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 4JMB _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 1LW C01 C01 C 0 1 Y N N 31.654 90.799 48.184 -2.502 1.298 -0.016 C01 1LW 1 1LW C02 C02 C 0 1 Y N N 30.509 91.479 48.400 -3.501 0.438 0.000 C02 1LW 2 1LW S03 S03 S 0 1 Y N N 29.410 91.396 47.087 -2.922 -1.216 0.025 S03 1LW 3 1LW C04 C04 C 0 1 Y N N 30.496 90.436 46.187 -1.239 -0.699 0.014 C04 1LW 4 1LW C05 C05 C 0 1 Y N N 31.672 90.175 46.890 -1.181 0.696 -0.015 C05 1LW 5 1LW C06 C06 C 0 1 Y N N 32.682 89.383 46.311 0.097 1.308 -0.030 C06 1LW 6 1LW C07 C07 C 0 1 Y N N 32.473 88.864 45.011 1.233 0.505 -0.015 C07 1LW 7 1LW C08 C08 C 0 1 Y N N 31.301 89.155 44.348 1.091 -0.866 0.020 C08 1LW 8 1LW N09 N09 N 0 1 Y N N 30.293 89.918 44.936 -0.114 -1.413 0.020 N09 1LW 9 1LW C10 C10 C 0 1 N N N 31.007 88.642 42.970 2.277 -1.797 0.044 C10 1LW 10 1LW C11 C11 C 0 1 N N N 31.764 87.355 42.653 3.543 -1.067 -0.398 C11 1LW 11 1LW C12 C12 C 0 1 N N N 33.233 87.426 43.006 3.674 0.219 0.427 C12 1LW 12 1LW C13 C13 C 0 1 N N N 33.515 88.039 44.371 2.576 1.185 -0.044 C13 1LW 13 1LW N14 N14 N 0 1 N N N 33.794 89.101 47.025 0.213 2.693 -0.060 N14 1LW 14 1LW H011 H011 H 0 0 N N N 32.461 90.732 48.899 -2.655 2.367 -0.032 H011 1LW 15 1LW H021 H021 H 0 0 N N N 30.305 92.022 49.311 -4.545 0.718 -0.002 H021 1LW 16 1LW H101 H101 H 0 0 N N N 31.296 89.411 42.238 2.415 -2.176 1.056 H101 1LW 17 1LW H102 H102 H 0 0 N N N 29.928 88.446 42.889 2.091 -2.633 -0.630 H102 1LW 18 1LW H112 H112 H 0 0 N N N 31.307 86.532 43.221 4.411 -1.702 -0.226 H112 1LW 19 1LW H111 H111 H 0 0 N N N 31.673 87.152 41.576 3.471 -0.817 -1.456 H111 1LW 20 1LW H121 H121 H 0 0 N N N 33.641 86.404 42.995 3.558 -0.010 1.486 H121 1LW 21 1LW H122 H122 H 0 0 N N N 33.743 88.032 42.243 4.651 0.669 0.253 H122 1LW 22 1LW H132 H132 H 0 0 N N N 33.737 87.209 45.058 2.805 1.525 -1.054 H132 1LW 23 1LW H131 H131 H 0 0 N N N 34.407 88.673 44.262 2.542 2.045 0.625 H131 1LW 24 1LW H142 H142 H 0 0 N N N 33.748 89.562 47.911 -0.583 3.247 -0.070 H142 1LW 25 1LW H141 H141 H 0 0 N N N 33.858 88.113 47.166 1.091 3.106 -0.070 H141 1LW 26 # 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 1LW C11 C10 SING N N 1 1LW C11 C12 SING N N 2 1LW C10 C08 SING N N 3 1LW C12 C13 SING N N 4 1LW C08 N09 DOUB Y N 5 1LW C08 C07 SING Y N 6 1LW C13 C07 SING N N 7 1LW N09 C04 SING Y N 8 1LW C07 C06 DOUB Y N 9 1LW C04 C05 DOUB Y N 10 1LW C04 S03 SING Y N 11 1LW C06 C05 SING Y N 12 1LW C06 N14 SING N N 13 1LW C05 C01 SING Y N 14 1LW S03 C02 SING Y N 15 1LW C01 C02 DOUB Y N 16 1LW C01 H011 SING N N 17 1LW C02 H021 SING N N 18 1LW C10 H101 SING N N 19 1LW C10 H102 SING N N 20 1LW C11 H112 SING N N 21 1LW C11 H111 SING N N 22 1LW C12 H121 SING N N 23 1LW C12 H122 SING N N 24 1LW C13 H132 SING N N 25 1LW C13 H131 SING N N 26 1LW N14 H142 SING N N 27 1LW N14 H141 SING N N 28 # 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 1LW SMILES ACDLabs 12.01 "n1c3c(c(c2c1scc2)N)CCCC3" 1LW InChI InChI 1.03 "InChI=1S/C11H12N2S/c12-10-7-3-1-2-4-9(7)13-11-8(10)5-6-14-11/h5-6H,1-4H2,(H2,12,13)" 1LW InChIKey InChI 1.03 PMWMMNQYOBSEDT-UHFFFAOYSA-N 1LW SMILES_CANONICAL CACTVS 3.370 Nc1c2CCCCc2nc3sccc13 1LW SMILES CACTVS 3.370 Nc1c2CCCCc2nc3sccc13 1LW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1csc2c1c(c3c(n2)CCCC3)N" 1LW SMILES "OpenEye OEToolkits" 1.7.6 "c1csc2c1c(c3c(n2)CCCC3)N" # 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 1LW "SYSTEMATIC NAME" ACDLabs 12.01 "5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine" 1LW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-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 1LW "Create component" 2013-03-24 RCSB 1LW "Initial release" 2013-05-01 RCSB #