data_930
# 
_chem_comp.id                                    930 
_chem_comp.name                                  "6-CHLORO-N-((3S)-2-OXO-1-{4-[(2S)-2-PYRROLIDINYL]PHENYL}-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H23 Cl F N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-02-02 
_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                        487.974 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     930 
_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        2Y82 
_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 
930 F2   F2   F  0 1 N N N 7.736  5.587  19.521 -1.945 -1.697 1.688  F2   930 1  
930 C21  C21  C  0 1 Y N N 7.602  4.308  19.865 -2.598 -1.309 0.571  C21  930 2  
930 C15  C15  C  0 1 Y N N 6.836  3.947  20.978 -2.092 -1.639 -0.682 C15  930 3  
930 C22  C22  C  0 1 Y N N 6.757  2.579  21.281 -2.765 -1.237 -1.826 C22  930 4  
930 C26  C26  C  0 1 Y N N 7.411  1.637  20.487 -3.936 -0.511 -1.719 C26  930 5  
930 C27  C27  C  0 1 Y N N 8.168  2.020  19.381 -4.437 -0.184 -0.473 C27  930 6  
930 C28  C28  C  0 1 N N S 8.843  0.975  18.522 -5.714 0.609  -0.361 C28  930 7  
930 C7   C7   C  0 1 N N N 10.100 1.486  17.806 -5.403 2.096  -0.087 C7   930 8  
930 C11  C11  C  0 1 N N N 9.621  1.867  16.402 -6.502 2.562  0.890  C11  930 9  
930 C8   C8   C  0 1 N N N 8.187  1.329  16.286 -7.385 1.317  1.124  C8   930 10 
930 N4   N4   N  0 1 N N N 7.963  0.472  17.455 -6.497 0.166  0.822  N4   930 11 
930 C24  C24  C  0 1 Y N N 8.251  3.383  19.072 -3.773 -0.586 0.671  C24  930 12 
930 N2   N2   N  0 1 N N N 6.158  4.893  21.816 -0.905 -2.375 -0.788 N2   930 13 
930 C50  C50  C  0 1 N N N 6.728  6.021  22.314 0.322  -1.830 -0.858 C50  930 14 
930 O3   O3   O  0 1 N N N 7.845  6.444  22.059 0.556  -0.640 -0.831 O3   930 15 
930 C12  C12  C  0 1 N N S 5.737  6.693  23.273 1.368  -2.916 -0.974 C12  930 16 
930 C13  C13  C  0 1 N N N 4.410  6.084  22.852 0.566  -4.173 -1.382 C13  930 17 
930 C14  C14  C  0 1 N N N 4.775  4.734  22.247 -0.840 -3.840 -0.830 C14  930 18 
930 N1   N1   N  0 1 N N N 5.766  8.144  23.146 2.033  -3.128 0.314  N1   930 19 
930 S1   S1   S  0 1 N N N 6.257  9.112  24.347 3.478  -2.385 0.632  S1   930 20 
930 O2   O2   O  0 1 N N N 6.237  10.390 23.721 3.839  -2.758 1.955  O2   930 21 
930 O1   O1   O  0 1 N N N 5.510  8.896  25.553 4.308  -2.622 -0.496 O1   930 22 
930 C6   C6   C  0 1 Y N N 7.956  8.783  24.706 3.174  -0.649 0.671  C6   930 23 
930 C16  C16  C  0 1 Y N N 8.889  9.238  23.759 2.828  -0.040 1.875  C16  930 24 
930 C18  C18  C  0 1 Y N N 10.246 9.028  23.997 2.587  1.298  1.939  C18  930 25 
930 C17  C17  C  0 1 Y N N 10.647 8.369  25.176 2.688  2.080  0.776  C17  930 26 
930 C4   C4   C  0 1 Y N N 9.694  7.912  26.125 3.041  1.460  -0.449 C4   930 27 
930 C5   C5   C  0 1 Y N N 8.318  8.139  25.867 3.287  0.076  -0.475 C5   930 28 
930 C9   C9   C  0 1 Y N N 12.004 8.152  25.412 2.446  3.464  0.803  C9   930 29 
930 C1   C1   C  0 1 Y N N 12.395 7.509  26.581 2.553  4.189  -0.345 C1   930 30 
930 CL1  CL1  CL 0 0 N N N 14.101 7.288  26.797 2.253  5.899  -0.308 CL1  930 31 
930 C2   C2   C  0 1 Y N N 11.461 7.052  27.533 2.901  3.579  -1.550 C2   930 32 
930 C3   C3   C  0 1 Y N N 10.123 7.256  27.309 3.142  2.241  -1.613 C3   930 33 
930 H24  H24  H  0 1 N N N 8.821  3.710  18.215 -4.169 -0.333 1.643  H24  930 34 
930 H22  H22  H  0 1 N N N 6.185  2.253  22.137 -2.375 -1.492 -2.801 H22  930 35 
930 H26  H26  H  0 1 N N N 7.329  0.589  20.734 -4.460 -0.198 -2.610 H26  930 36 
930 H28  H28  H  0 1 N N N 9.103  0.186  19.243 -6.306 0.505  -1.270 H28  930 37 
930 H71C H71C H  0 0 N N N 10.527 2.355  18.328 -4.420 2.198  0.373  H71C 930 38 
930 H72C H72C H  0 0 N N N 10.898 0.729  17.780 -5.451 2.669  -1.013 H72C 930 39 
930 H4   H4   H  0 1 N N N 8.186  -0.479 17.238 -7.035 -0.661 0.610  H4   930 40 
930 H111 H111 H  0 0 N N N 9.638  2.959  16.269 -6.059 2.893  1.829  H111 930 41 
930 H112 H112 H  0 0 N N N 10.274 1.442  15.625 -7.090 3.364  0.443  H112 930 42 
930 H81C H81C H  0 0 N N N 7.465  2.159  16.275 -7.720 1.278  2.160  H81C 930 43 
930 H82C H82C H  0 0 N N N 8.052  0.765  15.351 -8.240 1.325  0.447  H82C 930 44 
930 H141 H141 H  0 0 N N N 4.120  4.488  21.399 -0.962 -4.253 0.172  H141 930 45 
930 H142 H142 H  0 0 N N N 4.653  3.909  22.964 -1.608 -4.233 -1.496 H142 930 46 
930 H12  H12  H  0 1 N N N 5.960  6.524  24.337 2.097  -2.662 -1.744 H12  930 47 
930 H131 H131 H  0 0 N N N 3.740  5.962  23.716 0.546  -4.288 -2.466 H131 930 48 
930 H132 H132 H  0 0 N N N 3.870  6.724  22.139 0.969  -5.066 -0.904 H132 930 49 
930 H1   H1   H  0 1 N N N 6.387  8.331  22.385 1.627  -3.704 0.980  H1   930 50 
930 H16  H16  H  0 1 N N N 8.560  9.742  22.862 2.750  -0.638 2.771  H16  930 51 
930 H5   H5   H  0 1 N N N 7.567  7.812  26.570 3.560  -0.409 -1.400 H5   930 52 
930 H18  H18  H  0 1 N N N 10.983 9.367  23.284 2.319  1.757  2.880  H18  930 53 
930 H9   H9   H  0 1 N N N 12.743 8.480  24.695 2.176  3.950  1.729  H9   930 54 
930 H3   H3   H  0 1 N N N 9.396  6.918  28.033 3.410  1.782  -2.553 H3   930 55 
930 H2   H2   H  0 1 N N N 11.795 6.547  28.428 2.979  4.176  -2.446 H2   930 56 
# 
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 
930 F2  C21  SING N N 1  
930 C21 C15  SING Y N 2  
930 C21 C24  DOUB Y N 3  
930 C15 C22  DOUB Y N 4  
930 C15 N2   SING N N 5  
930 C22 C26  SING Y N 6  
930 C26 C27  DOUB Y N 7  
930 C27 C28  SING N N 8  
930 C27 C24  SING Y N 9  
930 C28 C7   SING N N 10 
930 C28 N4   SING N N 11 
930 C7  C11  SING N N 12 
930 C11 C8   SING N N 13 
930 C8  N4   SING N N 14 
930 N2  C50  SING N N 15 
930 N2  C14  SING N N 16 
930 C50 O3   DOUB N N 17 
930 C50 C12  SING N N 18 
930 C12 C13  SING N N 19 
930 C12 N1   SING N N 20 
930 C13 C14  SING N N 21 
930 N1  S1   SING N N 22 
930 S1  O2   DOUB N N 23 
930 S1  O1   DOUB N N 24 
930 S1  C6   SING N N 25 
930 C6  C16  SING Y N 26 
930 C6  C5   DOUB Y N 27 
930 C16 C18  DOUB Y N 28 
930 C18 C17  SING Y N 29 
930 C17 C4   DOUB Y N 30 
930 C17 C9   SING Y N 31 
930 C4  C5   SING Y N 32 
930 C4  C3   SING Y N 33 
930 C9  C1   DOUB Y N 34 
930 C1  CL1  SING N N 35 
930 C1  C2   SING Y N 36 
930 C2  C3   DOUB Y N 37 
930 C24 H24  SING N N 38 
930 C22 H22  SING N N 39 
930 C26 H26  SING N N 40 
930 C28 H28  SING N N 41 
930 C7  H71C SING N N 42 
930 C7  H72C SING N N 43 
930 N4  H4   SING N N 44 
930 C11 H111 SING N N 45 
930 C11 H112 SING N N 46 
930 C8  H81C SING N N 47 
930 C8  H82C SING N N 48 
930 C14 H141 SING N N 49 
930 C14 H142 SING N N 50 
930 C12 H12  SING N N 51 
930 C13 H131 SING N N 52 
930 C13 H132 SING N N 53 
930 N1  H1   SING N N 54 
930 C16 H16  SING N N 55 
930 C5  H5   SING N N 56 
930 C18 H18  SING N N 57 
930 C9  H9   SING N N 58 
930 C3  H3   SING N N 59 
930 C2  H2   SING N N 60 
# 
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 
930 SMILES_CANONICAL CACTVS               3.352 "Fc1cc(ccc1N2CC[C@H](N[S](=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)[C@@H]5CCCN5"                                                                                                                
930 SMILES           CACTVS               3.352 "Fc1cc(ccc1N2CC[CH](N[S](=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)[CH]5CCCN5"                                                                                                                   
930 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N[C@H]3CCN(C3=O)c4ccc(cc4F)[C@@H]5CCCN5"                                                                                                                
930 SMILES           "OpenEye OEToolkits" 1.6.1 "c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)NC3CCN(C3=O)c4ccc(cc4F)C5CCCN5"                                                                                                                         
930 InChI            InChI                1.03  "InChI=1S/C24H23ClFN3O3S/c25-18-6-3-16-13-19(7-4-15(16)12-18)33(31,32)28-22-9-11-29(24(22)30)23-8-5-17(14-20(23)26)21-2-1-10-27-21/h3-8,12-14,21-22,27-28H,1-2,9-11H2/t21-,22-/m0/s1" 
930 InChIKey         InChI                1.03  OKMBULRSJZKGQF-VXKWHMMOSA-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 
930 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "6-chloro-N-[(3S)-1-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-2-oxo-pyrrolidin-3-yl]naphthalene-2-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
930 "Create component"     2011-02-02 EBI  
930 "Modify aromatic_flag" 2011-06-04 RCSB 
930 "Modify descriptor"    2011-06-04 RCSB 
# 
