data_2TH # _chem_comp.id 2TH _chem_comp.name "2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 Cl N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-04-07 _chem_comp.pdbx_modified_date 2011-06-04 _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 332.805 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2TH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2GJ4 _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 2TH O1 O1 O 0 1 N N N 14.658 111.314 28.995 4.750 -1.676 -1.608 O1 2TH 1 2TH C1 C1 C 0 1 N N S 13.535 110.797 29.681 3.749 -0.742 -1.198 C1 2TH 2 2TH C2 C2 C 0 1 Y N N 13.879 110.176 31.006 4.389 0.444 -0.509 C2 2TH 3 2TH C3 C3 C 0 1 Y N N 13.031 109.083 31.237 4.249 0.321 0.861 C3 2TH 4 2TH C4 C4 C 0 1 Y N N 13.132 108.325 32.406 4.763 1.297 1.697 C4 2TH 5 2TH C5 C5 C 0 1 Y N N 14.103 108.684 33.352 5.415 2.394 1.168 C5 2TH 6 2TH C6 C6 C 0 1 Y N N 14.953 109.786 33.123 5.555 2.517 -0.202 C6 2TH 7 2TH C7 C7 C 0 1 Y N N 14.840 110.546 31.946 5.043 1.544 -1.038 C7 2TH 8 2TH C8 C8 C 0 1 N N N 12.096 108.902 30.073 3.505 -0.957 1.186 C8 2TH 9 2TH C9 C9 C 0 1 N N R 12.935 109.571 28.954 2.827 -1.377 -0.135 C9 2TH 10 2TH N1 N1 N 0 1 N N N 12.155 109.861 27.733 1.473 -0.825 -0.224 N1 2TH 11 2TH C10 C10 C 0 1 N N N 12.607 109.579 26.446 0.422 -1.543 0.219 C10 2TH 12 2TH O2 O2 O 0 1 N N N 13.723 109.073 26.281 0.597 -2.650 0.692 O2 2TH 13 2TH C11 C11 C 0 1 Y N N 11.740 109.851 25.295 -0.932 -0.990 0.130 C11 2TH 14 2TH C12 C12 C 0 1 Y N N 10.532 110.569 25.116 -2.072 -1.613 0.535 C12 2TH 15 2TH C13 C13 C 0 1 Y N N 10.189 110.431 23.764 -3.171 -0.741 0.279 C13 2TH 16 2TH C14 C14 C 0 1 Y N N 11.105 109.674 23.141 -2.609 0.402 -0.297 C14 2TH 17 2TH S1 S1 S 0 1 Y N N 10.814 109.422 21.515 -4.011 1.446 -0.600 S1 2TH 18 2TH C15 C15 C 0 1 Y N N 9.379 110.386 21.643 -5.294 0.378 0.026 C15 2TH 19 2TH C16 C16 C 0 1 Y N N 9.147 110.875 22.927 -4.621 -0.709 0.433 C16 2TH 20 2TH CL1 CL1 CL 0 0 N N N 8.431 110.617 20.214 -7.003 0.673 0.092 CL1 2TH 21 2TH N2 N2 N 0 1 Y N N 12.038 109.315 24.048 -1.266 0.250 -0.385 N2 2TH 22 2TH HO1 HO1 H 0 1 N N N 14.443 111.430 28.077 5.296 -1.229 -2.269 HO1 2TH 23 2TH H1 H1 H 0 1 N N N 12.873 111.672 29.758 3.166 -0.413 -2.057 H1 2TH 24 2TH H4 H4 H 0 1 N N N 12.478 107.483 32.577 4.653 1.202 2.768 H4 2TH 25 2TH H5 H5 H 0 1 N N N 14.201 108.112 34.263 5.814 3.154 1.823 H5 2TH 26 2TH H6 H6 H 0 1 N N N 15.698 110.049 33.859 6.065 3.374 -0.618 H6 2TH 27 2TH H7 H7 H 0 1 N N N 15.483 111.397 31.774 5.153 1.642 -2.108 H7 2TH 28 2TH H81 1H8 H 0 1 N N N 11.873 107.845 29.865 2.755 -0.773 1.955 H81 2TH 29 2TH H82 2H8 H 0 1 N N N 11.093 109.329 30.216 4.203 -1.728 1.514 H82 2TH 30 2TH H9 H9 H 0 1 N N N 13.721 108.928 28.532 2.811 -2.462 -0.235 H9 2TH 31 2TH HN1 HN1 H 0 1 N N N 11.254 110.282 27.836 1.333 0.058 -0.602 HN1 2TH 32 2TH H12 H12 H 0 1 N N N 9.985 111.114 25.871 -2.134 -2.598 0.974 H12 2TH 33 2TH H16 H16 H 0 1 N N N 8.311 111.489 23.229 -5.145 -1.546 0.868 H16 2TH 34 2TH HN2 HN2 H 0 1 N N N 12.834 108.743 23.850 -0.644 0.900 -0.748 HN2 2TH 35 # 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 2TH O1 C1 SING N N 1 2TH O1 HO1 SING N N 2 2TH C1 C2 SING N N 3 2TH C1 C9 SING N N 4 2TH C1 H1 SING N N 5 2TH C2 C3 DOUB Y N 6 2TH C2 C7 SING Y N 7 2TH C3 C4 SING Y N 8 2TH C3 C8 SING N N 9 2TH C4 C5 DOUB Y N 10 2TH C4 H4 SING N N 11 2TH C5 C6 SING Y N 12 2TH C5 H5 SING N N 13 2TH C6 C7 DOUB Y N 14 2TH C6 H6 SING N N 15 2TH C7 H7 SING N N 16 2TH C8 C9 SING N N 17 2TH C8 H81 SING N N 18 2TH C8 H82 SING N N 19 2TH C9 N1 SING N N 20 2TH C9 H9 SING N N 21 2TH N1 C10 SING N N 22 2TH N1 HN1 SING N N 23 2TH C10 O2 DOUB N N 24 2TH C10 C11 SING N N 25 2TH C11 C12 DOUB Y N 26 2TH C11 N2 SING Y N 27 2TH C12 C13 SING Y N 28 2TH C12 H12 SING N N 29 2TH C13 C14 DOUB Y N 30 2TH C13 C16 SING Y N 31 2TH C14 S1 SING Y N 32 2TH C14 N2 SING Y N 33 2TH S1 C15 SING Y N 34 2TH C15 C16 DOUB Y N 35 2TH C15 CL1 SING N N 36 2TH C16 H16 SING N N 37 2TH N2 HN2 SING N N 38 # 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 2TH SMILES ACDLabs 10.04 "Clc2sc1nc(cc1c2)C(=O)NC4Cc3ccccc3C4O" 2TH SMILES_CANONICAL CACTVS 3.341 "O[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3[nH]c4sc(Cl)cc4c3" 2TH SMILES CACTVS 3.341 "O[CH]1[CH](Cc2ccccc12)NC(=O)c3[nH]c4sc(Cl)cc4c3" 2TH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C[C@H]([C@@H]2O)NC(=O)c3cc4cc(sc4[nH]3)Cl" 2TH SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)CC(C2O)NC(=O)c3cc4cc(sc4[nH]3)Cl" 2TH InChI InChI 1.03 "InChI=1S/C16H13ClN2O2S/c17-13-7-9-6-12(19-16(9)22-13)15(21)18-11-5-8-3-1-2-4-10(8)14(11)20/h1-4,6-7,11,14,19-20H,5H2,(H,18,21)/t11-,14-/m1/s1" 2TH InChIKey InChI 1.03 LRHOLHTVXXSIMG-BXUZGUMPSA-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 2TH "SYSTEMATIC NAME" ACDLabs 10.04 "2-chloro-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide" 2TH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-chloro-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-6H-thieno[3,2-d]pyrrole-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2TH "Create component" 2006-04-07 RCSB 2TH "Modify descriptor" 2011-06-04 RCSB #