data_CWX
# 
_chem_comp.id                                    CWX 
_chem_comp.name                                  
;4'-(alpha-D-Mannopyranosyloxy)-biphenyl-4-methyl sulfonamide
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H23 N O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-03-10 
_chem_comp.pdbx_modified_date                    2015-02-20 
_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                        425.453 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CWX 
_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        4CSS 
_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 
CWX CAR CAR C 0 1 N N N -13.008 48.582 -14.428 7.466  2.052  -0.039 CAR  CWX 1  
CWX NAQ NAQ N 0 1 N N N -13.522 48.094 -13.192 7.513  0.750  -0.709 NAQ  CWX 2  
CWX SAN SAN S 0 1 N N N -12.951 46.668 -12.539 6.792  -0.567 -0.011 SAN  CWX 3  
CWX OAO OAO O 0 1 N N N -13.132 45.567 -13.475 6.981  -1.651 -0.910 OAO  CWX 4  
CWX OAP OAP O 0 1 N N N -13.630 46.393 -11.304 7.229  -0.594 1.341  OAP  CWX 5  
CWX CAK CAK C 0 1 Y N N -11.240 46.823 -12.182 5.059  -0.252 0.032  CAK  CWX 6  
CWX CAJ CAJ C 0 1 Y N N -10.629 48.049 -12.105 4.262  -0.636 -1.031 CAJ  CWX 7  
CWX CAI CAI C 0 1 Y N N -9.262  48.130 -11.814 2.904  -0.391 -1.003 CAI  CWX 8  
CWX CAL CAL C 0 1 Y N N -10.503 45.663 -11.949 4.500  0.374  1.132  CAL  CWX 9  
CWX CAM CAM C 0 1 Y N N -9.160  45.745 -11.654 3.143  0.623  1.171  CAM  CWX 10 
CWX CAH CAH C 0 1 Y N N -8.514  46.972 -11.585 2.336  0.243  0.100  CAH  CWX 11 
CWX CAE CAE C 0 1 Y N N -7.083  47.036 -11.269 0.877  0.508  0.137  CAE  CWX 12 
CWX CAD CAD C 0 1 Y N N -6.394  48.236 -11.321 0.310  1.143  1.240  CAD  CWX 13 
CWX CAC CAC C 0 1 Y N N -5.031  48.300 -10.993 -1.047 1.389  1.271  CAC  CWX 14 
CWX CAF CAF C 0 1 Y N N -6.392  45.873 -10.908 0.071  0.128  -0.935 CAF  CWX 15 
CWX CAG CAG C 0 1 Y N N -5.017  45.923 -10.605 -1.285 0.376  -0.899 CAG  CWX 16 
CWX CAB CAB C 0 1 Y N N -4.357  47.131 -10.648 -1.847 1.004  0.205  CAB  CWX 17 
CWX O1  O1  O 0 1 N N N -2.952  47.083 -10.341 -3.184 1.247  0.238  O1   CWX 18 
CWX C1  C1  C 0 1 N N R -2.191  48.162 -10.146 -3.948 0.825  -0.893 C1   CWX 19 
CWX O5  O5  O 0 1 N N N -2.711  49.155 -9.283  -4.011 -0.603 -0.920 O5   CWX 20 
CWX C5  C5  C 0 1 N N R -2.957  48.609 -7.947  -4.593 -1.183 0.248  C5   CWX 21 
CWX C6  C6  C 0 1 N N N -3.421  49.748 -7.115  -4.582 -2.708 0.120  C6   CWX 22 
CWX O6  O6  O 0 1 N N N -2.441  50.764 -7.026  -3.231 -3.174 0.100  O6   CWX 23 
CWX C4  C4  C 0 1 N N S -1.699  48.007 -7.397  -6.036 -0.694 0.395  C4   CWX 24 
CWX O4  O4  O 0 1 N N N -1.975  47.372 -6.151  -6.602 -1.228 1.594  O4   CWX 25 
CWX C3  C3  C 0 1 N N S -1.168  46.998 -8.358  -6.045 0.836  0.462  C3   CWX 26 
CWX O3  O3  O 0 1 N N N 0.066   46.480 -7.835  -7.393 1.305  0.525  O3   CWX 27 
CWX C2  C2  C 0 1 N N R -0.937  47.622 -9.717  -5.366 1.395  -0.793 C2   CWX 28 
CWX O2  O2  O 0 1 N N N 0.043   48.658 -9.646  -6.115 1.017  -1.949 O2   CWX 29 
CWX H21 H21 H 0 1 N N N -13.508 49.527 -14.686 7.990  2.792  -0.644 H21  CWX 30 
CWX H22 H22 H 0 1 N N N -11.926 48.755 -14.332 6.428  2.357  0.090  H22  CWX 31 
CWX H31 H31 H 0 1 N N N -6.917  44.930 -10.861 0.508  -0.360 -1.794 H31  CWX 32 
CWX H32 H32 H 0 1 N N N -4.485  45.021 -10.341 -1.910 0.082  -1.729 H32  CWX 33 
CWX HO3 HO3 H 0 1 N N N 0.419   45.834 -8.436  -7.473 2.267  0.569  H41  CWX 34 
CWX H2  H2  H 0 1 N N N -0.607  46.839 -10.416 -5.318 2.482  -0.727 H42  CWX 35 
CWX HAR HAR H 0 1 N N N -13.193 47.841 -15.220 7.946  1.976  0.937  HAR  CWX 36 
CWX HAQ HAQ H 0 1 N N N -13.356 48.807 -12.511 7.966  0.660  -1.562 HAQ  CWX 37 
CWX HAJ HAJ H 0 1 N N N -11.202 48.950 -12.269 4.704  -1.127 -1.886 HAJ  CWX 38 
CWX HAL HAL H 0 1 N N N -10.986 44.698 -12.000 5.126  0.668  1.961  HAL  CWX 39 
CWX HAI HAI H 0 1 N N N -8.781  49.096 -11.766 2.283  -0.692 -1.834 HAI  CWX 40 
CWX HAM HAM H 0 1 N N N -8.600  44.839 -11.473 2.707  1.111  2.030  HAM  CWX 41 
CWX HAD HAD H 0 1 N N N -6.913  49.135 -11.618 0.933  1.442  2.071  HAD  CWX 42 
CWX HAC HAC H 0 1 N N N -4.510  49.246 -11.008 -1.487 1.880  2.126  HAC  CWX 43 
CWX H1  H1  H 0 1 N N N -2.017  48.640 -11.121 -3.476 1.185  -1.807 H1   CWX 44 
CWX H5  H5  H 0 1 N N N -3.742  47.840 -7.994  -4.018 -0.888 1.126  H5   CWX 45 
CWX H61 H61 H 0 1 N N N -4.332  50.170 -7.564  -5.105 -3.148 0.969  H61C CWX 46 
CWX H62 H62 H 0 1 N N N -3.647  49.381 -6.103  -5.081 -2.999 -0.804 H62C CWX 47 
CWX H4  H4  H 0 1 N N N -0.951  48.802 -7.258  -6.622 -1.025 -0.463 H4   CWX 48 
CWX HO6 HO6 H 0 1 N N N -2.769  51.475 -6.488  -3.147 -4.134 0.020  H6   CWX 49 
CWX HO4 HO4 H 0 1 N N N -1.176  46.992 -5.805  -7.518 -0.958 1.750  HA   CWX 50 
CWX H3  H3  H 0 1 N N N -1.899  46.183 -8.463  -5.503 1.165  1.348  H3   CWX 51 
CWX HO2 HO2 H 0 1 N N N 0.872   48.292 -9.361  -5.740 1.334  -2.782 H2   CWX 52 
# 
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 
CWX CAR NAQ SING N N 1  
CWX NAQ SAN SING N N 2  
CWX SAN OAO DOUB N N 3  
CWX SAN OAP DOUB N N 4  
CWX SAN CAK SING N N 5  
CWX CAK CAJ SING Y N 6  
CWX CAK CAL DOUB Y N 7  
CWX CAJ CAI DOUB Y N 8  
CWX CAI CAH SING Y N 9  
CWX CAL CAM SING Y N 10 
CWX CAM CAH DOUB Y N 11 
CWX CAH CAE SING N N 12 
CWX CAE CAD SING Y N 13 
CWX CAE CAF DOUB Y N 14 
CWX CAD CAC DOUB Y N 15 
CWX CAC CAB SING Y N 16 
CWX CAF CAG SING Y N 17 
CWX CAG CAB DOUB Y N 18 
CWX CAB O1  SING N N 19 
CWX O1  C1  SING N N 20 
CWX C1  O5  SING N N 21 
CWX C1  C2  SING N N 22 
CWX O5  C5  SING N N 23 
CWX C5  C6  SING N N 24 
CWX C5  C4  SING N N 25 
CWX C6  O6  SING N N 26 
CWX C4  O4  SING N N 27 
CWX C4  C3  SING N N 28 
CWX C3  O3  SING N N 29 
CWX C3  C2  SING N N 30 
CWX C2  O2  SING N N 31 
CWX CAR H21 SING N N 32 
CWX CAR H22 SING N N 33 
CWX CAF H31 SING N N 34 
CWX CAG H32 SING N N 35 
CWX O3  HO3 SING N N 36 
CWX C2  H2  SING N N 37 
CWX CAR HAR SING N N 38 
CWX NAQ HAQ SING N N 39 
CWX CAJ HAJ SING N N 40 
CWX CAL HAL SING N N 41 
CWX CAI HAI SING N N 42 
CWX CAM HAM SING N N 43 
CWX CAD HAD SING N N 44 
CWX CAC HAC SING N N 45 
CWX C1  H1  SING N N 46 
CWX C5  H5  SING N N 47 
CWX C6  H61 SING N N 48 
CWX C6  H62 SING N N 49 
CWX C4  H4  SING N N 50 
CWX O6  HO6 SING N N 51 
CWX O4  HO4 SING N N 52 
CWX C3  H3  SING N N 53 
CWX O2  HO2 SING N N 54 
# 
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 
CWX SMILES           ACDLabs              12.01 "O=S(=O)(NC)c1ccc(cc1)c3ccc(OC2OC(C(O)C(O)C2O)CO)cc3"                                                                                                         
CWX InChI            InChI                1.03  "InChI=1S/C19H23NO8S/c1-20-29(25,26)14-8-4-12(5-9-14)11-2-6-13(7-3-11)27-19-18(24)17(23)16(22)15(10-21)28-19/h2-9,15-24H,10H2,1H3/t15-,16-,17+,18-,19+/m1/s1" 
CWX InChIKey         InChI                1.03  CVQPQNFDTNLHAE-FQBWVUSXSA-N                                                                                                                                   
CWX SMILES_CANONICAL CACTVS               3.385 "CN[S](=O)(=O)c1ccc(cc1)c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2"                                                                                  
CWX SMILES           CACTVS               3.385 "CN[S](=O)(=O)c1ccc(cc1)c2ccc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc2"                                                                                        
CWX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNS(=O)(=O)c1ccc(cc1)c2ccc(cc2)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O"                                                                                 
CWX SMILES           "OpenEye OEToolkits" 1.7.6 "CNS(=O)(=O)c1ccc(cc1)c2ccc(cc2)OC3C(C(C(C(O3)CO)O)O)O"                                                                                                       
# 
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 
CWX "SYSTEMATIC NAME" ACDLabs              12.01 "4'-(alpha-D-glucopyranosyloxy)-N-methylbiphenyl-4-sulfonamide"                                                 
CWX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[4-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]-N-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 
CWX "Create component" 2014-03-10 EBI  
CWX "Modify atom id"   2014-03-25 EBI  
CWX "Initial release"  2015-02-25 RCSB 
# 
