data_AXX
# 
_chem_comp.id                                    AXX 
_chem_comp.name                                  "2-[(CYCLOPROPYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 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                     2007-05-22 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        264.343 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AXX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
AXX O5   O5   O 0 1 N N N 19.085 -9.245  -3.524 -2.475 -1.494 0.172  O5   AXX 1  
AXX C4   C4   C 0 1 N N N 19.777 -9.592  -2.565 -2.684 -0.299 0.188  C4   AXX 2  
AXX C2   C2   C 0 1 N N N 19.285 -9.450  -1.140 -4.098 0.217  0.256  C2   AXX 3  
AXX C3   C3   C 0 1 N N N 17.868 -10.016 -1.082 -5.226 -0.816 0.303  C3   AXX 4  
AXX C1   C1   C 0 1 N N N 18.084 -8.507  -1.020 -4.989 0.001  -0.969 C1   AXX 5  
AXX N6   N6   N 0 1 N N N 20.990 -10.137 -2.688 -1.651 0.566  0.150  N6   AXX 6  
AXX C7   C7   C 0 1 Y N N 21.685 -10.213 -3.852 -0.350 0.091  0.093  C7   AXX 7  
AXX S11  S11  S 0 1 Y N N 21.186 -9.615  -5.379 0.078  -1.557 0.065  S11  AXX 8  
AXX C10  C10  C 0 1 Y N N 22.633 -10.140 -6.176 1.795  -1.196 -0.004 C10  AXX 9  
AXX C18  C18  C 0 1 N N N 22.763 -9.872  -7.647 2.899  -2.234 -0.057 C18  AXX 10 
AXX C17  C17  C 0 1 N N N 24.254 -9.947  -7.961 4.191  -1.557 -0.522 C17  AXX 11 
AXX C16  C16  C 0 1 N N N 24.912 -11.198 -7.374 4.425  -0.298 0.319  C16  AXX 12 
AXX C15  C15  C 0 1 N N N 24.828 -11.320 -5.851 3.385  0.759  -0.058 C15  AXX 13 
AXX C9   C9   C 0 1 Y N N 23.510 -10.799 -5.329 2.003  0.126  -0.004 C9   AXX 14 
AXX C8   C8   C 0 1 Y N N 23.010 -10.840 -4.005 0.764  0.881  0.046  C8   AXX 15 
AXX C12  C12  C 0 1 N N N 23.674 -11.456 -2.835 0.713  2.346  0.050  C12  AXX 16 
AXX O13  O13  O 0 1 N N N 23.017 -11.509 -1.810 0.738  2.953  1.104  O13  AXX 17 
AXX N14  N14  N 0 1 N N N 24.914 -11.924 -2.942 0.639  3.021  -1.115 N14  AXX 18 
AXX H2   H2   H 0 1 N N N 20.226 -9.553  -0.580 -4.235 1.138  0.822  H2   AXX 19 
AXX H31  1H3  H 0 1 N N N 17.311 -10.633 -1.803 -4.945 -1.869 0.285  H31  AXX 20 
AXX H32  2H3  H 0 1 N N N 17.341 -10.764 -0.471 -6.105 -0.574 0.900  H32  AXX 21 
AXX H11  1H1  H 0 1 N N N 17.819 -7.772  -0.245 -5.712 0.780  -1.209 H11  AXX 22 
AXX H12  2H1  H 0 1 N N N 17.708 -7.630  -1.568 -4.552 -0.515 -1.824 H12  AXX 23 
AXX HN6  HN6  H 0 1 N N N 21.416 -10.515 -1.866 -1.819 1.521  0.163  HN6  AXX 24 
AXX H181 1H18 H 0 0 N N N 22.207 -10.623 -8.228 3.047  -2.661 0.935  H181 AXX 25 
AXX H182 2H18 H 0 0 N N N 22.347 -8.889  -7.913 2.626  -3.022 -0.759 H182 AXX 26 
AXX H171 1H17 H 0 0 N N N 24.380 -9.966  -9.054 5.029  -2.242 -0.394 H171 AXX 27 
AXX H172 2H17 H 0 0 N N N 24.738 -9.068  -7.509 4.100  -1.282 -1.573 H172 AXX 28 
AXX H161 1H16 H 0 0 N N N 24.408 -12.075 -7.807 4.329  -0.544 1.376  H161 AXX 29 
AXX H162 2H16 H 0 0 N N N 25.982 -11.131 -7.621 5.425  0.089  0.123  H162 AXX 30 
AXX H151 1H15 H 0 0 N N N 24.926 -12.380 -5.574 3.435  1.588  0.648  H151 AXX 31 
AXX H152 2H15 H 0 0 N N N 25.638 -10.721 -5.409 3.581  1.122  -1.066 H152 AXX 32 
AXX H141 1H14 H 0 0 N N N 25.193 -12.300 -2.058 0.619  2.537  -1.955 H141 AXX 33 
AXX H142 2H14 H 0 0 N N N 25.475 -11.904 -3.770 0.605  3.990  -1.112 H142 AXX 34 
# 
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 
AXX O5  C4   DOUB N N 1  
AXX C4  N6   SING N N 2  
AXX C4  C2   SING N N 3  
AXX C2  C3   SING N N 4  
AXX C2  C1   SING N N 5  
AXX C2  H2   SING N N 6  
AXX C3  C1   SING N N 7  
AXX C3  H31  SING N N 8  
AXX C3  H32  SING N N 9  
AXX C1  H11  SING N N 10 
AXX C1  H12  SING N N 11 
AXX N6  C7   SING N N 12 
AXX N6  HN6  SING N N 13 
AXX C7  S11  SING Y N 14 
AXX C7  C8   DOUB Y N 15 
AXX S11 C10  SING Y N 16 
AXX C10 C18  SING N N 17 
AXX C10 C9   DOUB Y N 18 
AXX C18 C17  SING N N 19 
AXX C18 H181 SING N N 20 
AXX C18 H182 SING N N 21 
AXX C17 C16  SING N N 22 
AXX C17 H171 SING N N 23 
AXX C17 H172 SING N N 24 
AXX C16 C15  SING N N 25 
AXX C16 H161 SING N N 26 
AXX C16 H162 SING N N 27 
AXX C15 C9   SING N N 28 
AXX C15 H151 SING N N 29 
AXX C15 H152 SING N N 30 
AXX C9  C8   SING Y N 31 
AXX C8  C12  SING N N 32 
AXX C12 N14  SING N N 33 
AXX C12 O13  DOUB N N 34 
AXX N14 H141 SING N N 35 
AXX N14 H142 SING N N 36 
# 
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 
AXX SMILES           ACDLabs              10.04 "O=C(c1c3c(sc1NC(=O)C2CC2)CCCC3)N"                                                                        
AXX SMILES_CANONICAL CACTVS               3.341 "NC(=O)c1c(NC(=O)C2CC2)sc3CCCCc13"                                                                        
AXX SMILES           CACTVS               3.341 "NC(=O)c1c(NC(=O)C2CC2)sc3CCCCc13"                                                                        
AXX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCc2c(c(c(s2)NC(=O)C3CC3)C(=O)N)C1"                                                                    
AXX SMILES           "OpenEye OEToolkits" 1.5.0 "C1CCc2c(c(c(s2)NC(=O)C3CC3)C(=O)N)C1"                                                                    
AXX InChI            InChI                1.03  "InChI=1S/C13H16N2O2S/c14-11(16)10-8-3-1-2-4-9(8)18-13(10)15-12(17)7-5-6-7/h7H,1-6H2,(H2,14,16)(H,15,17)" 
AXX InChIKey         InChI                1.03  VATFNEMGBRWLHI-UHFFFAOYSA-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 
AXX "SYSTEMATIC NAME" ACDLabs              10.04 "2-[(cyclopropylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide" 
AXX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(cyclopropylcarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-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 
AXX "Create component"  2007-05-22 RCSB 
AXX "Modify descriptor" 2011-06-04 RCSB 
# 
