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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/f/h18H 
2TH InChIKey         InChI                1.02b LRHOLHTVXXSIMG-ZJQGSGRZDN                                                                                                                           
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                                                                                                         
# 
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 
# 
