data_A9N
# 
_chem_comp.id                                    A9N 
_chem_comp.name                                  "N-CYCLOPROP-2-EN-1-YL-5-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-2-METHYL-BENZENESULFONAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-11-26 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        304.364 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A9N 
_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        4A9N 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
A9N O3   O3   O 0 1 N N N 42.758 2.371  -0.542 2.813  -1.746 1.412  O3   A9N 1  
A9N S    S    S 0 1 N N N 43.928 2.454  0.279  2.246  -0.478 1.111  S    A9N 2  
A9N O2   O2   O 0 1 N N N 45.204 2.691  -0.328 1.828  0.443  2.108  O2   A9N 3  
A9N N2   N2   N 0 1 N N N 44.020 1.066  1.093  3.354  0.319  0.173  N2   A9N 4  
A9N C13  C13  C 0 1 N N N 42.869 0.533  1.824  3.038  1.642  -0.370 C13  A9N 5  
A9N C15  C15  C 0 1 N N N 42.010 -0.523 1.228  4.151  2.650  -0.498 C15  A9N 6  
A9N C14  C14  C 0 1 N N N 42.787 -0.900 2.202  3.753  2.095  -1.617 C14  A9N 7  
A9N C11  C11  C 0 1 Y N N 43.639 3.773  1.427  0.837  -0.791 0.101  C11  A9N 8  
A9N C9   C9   C 0 1 Y N N 44.531 3.995  2.488  0.942  -1.640 -0.987 C9   A9N 9  
A9N C10  C10  C 0 1 N N N 45.751 3.181  2.738  2.262  -2.295 -1.304 C10  A9N 10 
A9N C8   C8   C 0 1 Y N N 44.234 5.043  3.336  -0.160 -1.891 -1.784 C8   A9N 11 
A9N C7   C7   C 0 1 Y N N 43.118 5.840  3.167  -1.372 -1.293 -1.498 C7   A9N 12 
A9N C12  C12  C 0 1 Y N N 42.523 4.565  1.247  -0.371 -0.194 0.398  C12  A9N 13 
A9N C6   C6   C 0 1 Y N N 42.257 5.605  2.120  -1.483 -0.438 -0.405 C6   A9N 14 
A9N C5   C5   C 0 1 Y N N 41.049 6.430  1.914  -2.783 0.207  -0.093 C5   A9N 15 
A9N C2   C2   C 0 1 Y N N 40.006 6.669  2.838  -3.998 -0.413 0.310  C2   A9N 16 
A9N C1   C1   C 0 1 N N N 39.886 6.269  4.107  -4.237 -1.888 0.512  C1   A9N 17 
A9N C3   C3   C 0 1 Y N N 40.701 7.053  0.747  -3.092 1.538  -0.120 C3   A9N 18 
A9N C4   C4   C 0 1 N N N 41.342 7.182  -0.571 -2.170 2.674  -0.479 C4   A9N 19 
A9N O1   O1   O 0 1 Y N N 39.501 7.669  0.915  -4.381 1.630  0.237  O1   A9N 20 
A9N N1   N1   N 0 1 Y N N 39.086 7.412  2.218  -4.862 0.546  0.469  N1   A9N 21 
A9N H2   H2   H 0 1 N N N 44.282 0.366  0.429  4.213  -0.091 -0.017 H2   A9N 22 
A9N H13  H13  H 0 1 N N N 42.360 1.234  2.502  2.027  2.006  -0.186 H13  A9N 23 
A9N H15  H15  H 0 1 N N N 41.262 -0.791 0.496  4.815  3.346  -0.009 H15  A9N 24 
A9N H14  H14  H 0 1 N N N 43.132 -1.699 2.841  3.862  2.017  -2.688 H14  A9N 25 
A9N H12  H12  H 0 1 N N N 41.854 4.372  0.421  -0.453 0.465  1.250  H12  A9N 26 
A9N H101 H101 H 0 0 N N N 46.603 3.622  2.201  2.372  -3.200 -0.705 H101 A9N 27 
A9N H102 H102 H 0 0 N N N 45.966 3.165  3.817  2.295  -2.553 -2.362 H102 A9N 28 
A9N H103 H103 H 0 0 N N N 45.585 2.153  2.382  3.074  -1.606 -1.072 H103 A9N 29 
A9N H8   H8   H 0 1 N N N 44.899 5.248  4.162  -0.073 -2.554 -2.632 H8   A9N 30 
A9N H7   H7   H 0 1 N N N 42.922 6.647  3.857  -2.231 -1.489 -2.122 H7   A9N 31 
A9N H11C H11C H 0 0 N N N 38.940 6.645  4.523  -4.014 -2.153 1.545  H11C A9N 32 
A9N H12C H12C H 0 0 N N N 39.892 5.170  4.147  -5.279 -2.120 0.294  H12C A9N 33 
A9N H13C H13C H 0 0 N N N 40.727 6.662  4.696  -3.590 -2.455 -0.157 H13C A9N 34 
A9N H41C H41C H 0 0 N N N 40.705 7.789  -1.231 -2.227 2.863  -1.551 H41C A9N 35 
A9N H42C H42C H 0 0 N N N 42.321 7.670  -0.456 -2.469 3.570  0.064  H42C A9N 36 
A9N H43C H43C H 0 0 N N N 41.480 6.183  -1.011 -1.147 2.410  -0.211 H43C A9N 37 
# 
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 
A9N O3  S    DOUB N N 1  
A9N S   O2   DOUB N N 2  
A9N S   N2   SING N N 3  
A9N S   C11  SING N N 4  
A9N N2  C13  SING N N 5  
A9N C13 C15  SING N N 6  
A9N C13 C14  SING N N 7  
A9N C15 C14  DOUB N N 8  
A9N C11 C9   SING Y N 9  
A9N C11 C12  DOUB Y N 10 
A9N C9  C10  SING N N 11 
A9N C9  C8   DOUB Y N 12 
A9N C8  C7   SING Y N 13 
A9N C7  C6   DOUB Y N 14 
A9N C12 C6   SING Y N 15 
A9N C6  C5   SING N N 16 
A9N C5  C2   SING Y N 17 
A9N C5  C3   DOUB Y N 18 
A9N C2  C1   SING N N 19 
A9N C2  N1   DOUB Y N 20 
A9N C3  C4   SING N N 21 
A9N C3  O1   SING Y N 22 
A9N O1  N1   SING Y N 23 
A9N N2  H2   SING N N 24 
A9N C13 H13  SING N N 25 
A9N C15 H15  SING N N 26 
A9N C14 H14  SING N N 27 
A9N C12 H12  SING N N 28 
A9N C10 H101 SING N N 29 
A9N C10 H102 SING N N 30 
A9N C10 H103 SING N N 31 
A9N C8  H8   SING N N 32 
A9N C7  H7   SING N N 33 
A9N C1  H11C SING N N 34 
A9N C1  H12C SING N N 35 
A9N C1  H13C SING N N 36 
A9N C4  H41C SING N N 37 
A9N C4  H42C SING N N 38 
A9N C4  H43C SING N N 39 
# 
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 
A9N SMILES           ACDLabs              12.01 "O=S(=O)(c2cc(c1c(onc1C)C)ccc2C)NC3C=C3"                                                                
A9N InChI            InChI                1.03  "InChI=1S/C15H16N2O3S/c1-9-4-5-12(15-10(2)16-20-11(15)3)8-14(9)21(18,19)17-13-6-7-13/h4-8,13,17H,1-3H3" 
A9N InChIKey         InChI                1.03  JZWYJVCNMUUCMM-UHFFFAOYSA-N                                                                             
A9N SMILES_CANONICAL CACTVS               3.385 "Cc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3C=C3"                                                            
A9N SMILES           CACTVS               3.385 "Cc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3C=C3"                                                            
A9N SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1S(=O)(=O)NC2C=C2)c3c(noc3C)C"                                                                
A9N SMILES           "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1S(=O)(=O)NC2C=C2)c3c(noc3C)C"                                                                
# 
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 
A9N "SYSTEMATIC NAME" ACDLabs              12.01 "N-(cycloprop-2-en-1-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide" 
A9N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-cycloprop-2-en-1-yl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-benzenesulfonamide"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A9N "Create component"  2011-11-26 EBI  
A9N "Modify descriptor" 2014-09-05 RCSB 
# 
