data_JS7
# 
_chem_comp.id                                    JS7 
_chem_comp.name                                  "4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N5 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-03-29 
_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                        353.354 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JS7 
_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        3M3X 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
JS7 N1   N1   N 0  1 Y N N -0.709 10.159 14.999 4.900  -2.077 0.000  N1   JS7 1  
JS7 C2   C2   C 0  1 Y N N -0.725 8.937  15.521 3.636  -2.447 0.001  C2   JS7 2  
JS7 N3   N3   N 0  1 Y N N -1.192 7.907  14.844 2.653  -1.569 0.001  N3   JS7 3  
JS7 C4   C4   C 0  1 Y N N -1.673 8.069  13.613 2.906  -0.262 0.001  C4   JS7 4  
JS7 C5   C5   C 0  1 Y N N -1.690 9.362  13.000 4.231  0.170  0.000  C5   JS7 5  
JS7 C6   C6   C 0  1 Y N N -1.169 10.451 13.772 5.235  -0.789 -0.000 C6   JS7 6  
JS7 N7   N7   N 0  1 N N N -2.132 6.914  12.945 1.867  0.656  0.000  N7   JS7 7  
JS7 C8   C8   C 0  1 Y N N -4.377 4.591  14.510 -1.893 0.916  -0.000 C8   JS7 8  
JS7 C9   C9   C 0  1 Y N N -5.712 4.451  14.872 -2.548 0.696  1.197  C9   JS7 9  
JS7 C10  C10  C 0  1 Y N N -6.136 3.297  15.576 -3.860 0.262  1.197  C10  JS7 10 
JS7 C11  C11  C 0  1 Y N N -5.290 2.253  15.911 -4.517 0.048  0.000  C11  JS7 11 
JS7 C12  C12  C 0  1 Y N N -3.935 2.394  15.519 -3.862 0.268  -1.197 C12  JS7 12 
JS7 C13  C13  C 0  1 Y N N -3.459 3.554  14.820 -2.550 0.701  -1.197 C13  JS7 13 
JS7 S14  S14  S 0  1 N N N -5.915 0.767  16.791 -6.190 -0.507 0.000  S14  JS7 14 
JS7 O15  O15  O 0  1 N N N -5.372 0.835  18.177 -6.400 -1.147 -1.251 O15  JS7 15 
JS7 O16  O16  O 0  1 N N N -7.479 0.865  16.618 -6.398 -1.153 1.248  O16  JS7 16 
JS7 N17  N17  N 0  1 N N N -5.268 -0.492 15.929 -7.153 0.840  0.005  N17  JS7 17 
JS7 N18  N18  N 1  1 N N N -2.269 9.469  11.582 4.559  1.613  -0.001 N18  JS7 18 
JS7 O19  O19  O -1 1 N N N -3.178 10.188 11.332 4.694  2.208  1.053  O19  JS7 19 
JS7 O20  O20  O 0  1 N N N -1.738 8.740  10.584 4.693  2.206  -1.056 O20  JS7 20 
JS7 O21  O21  O 0  1 N N N -1.059 11.905 13.425 6.539  -0.419 -0.001 O21  JS7 21 
JS7 C22  C22  C 0  1 N N N 0.157  12.572 13.350 7.511  -1.466 -0.001 C22  JS7 22 
JS7 C23  C23  C 0  1 N N N -2.479 5.790  13.713 0.479  0.190  0.000  C23  JS7 23 
JS7 C24  C24  C 0  1 N N N -3.998 5.841  13.778 -0.464 1.395  -0.000 C24  JS7 24 
JS7 H2   H2   H 0  1 N N N -0.347 8.785  16.521 3.398  -3.500 0.002  H2   JS7 25 
JS7 HN7  HN7  H 0  1 N N N -2.955 7.182  12.444 2.060  1.606  -0.000 HN7  JS7 26 
JS7 H9   H9   H 0  1 N N N -6.425 5.221  14.617 -2.034 0.864  2.132  H9   JS7 27 
JS7 H10  H10  H 0  1 N N N -7.174 3.228  15.867 -4.372 0.090  2.132  H10  JS7 28 
JS7 H12  H12  H 0  1 N N N -3.238 1.603  15.754 -4.376 0.100  -2.132 H12  JS7 29 
JS7 H13  H13  H 0  1 N N N -2.421 3.636  14.535 -2.037 0.872  -2.133 H13  JS7 30 
JS7 HN17 HN17 H 0  0 N N N -5.556 -1.359 16.337 -8.027 0.813  -0.415 HN17 JS7 31 
JS7 HN1A HN1A H 0  0 N N N -5.588 -0.447 14.983 -6.843 1.657  0.426  HN1A JS7 32 
JS7 H22  H22  H 0  1 N N N -0.017 13.624 13.081 8.512  -1.033 -0.001 H22  JS7 33 
JS7 H22A H22A H 0  0 N N N 0.663  12.522 14.325 7.382  -2.081 0.890  H22A JS7 34 
JS7 H22B H22B H 0  0 N N N 0.789  12.097 12.585 7.382  -2.082 -0.891 H22B JS7 35 
JS7 H23  H23  H 0  1 N N N -2.130 4.860  13.241 0.298  -0.413 -0.889 H23  JS7 36 
JS7 H23A H23A H 0  0 N N N -2.034 5.839  14.718 0.298  -0.413 0.891  H23A JS7 37 
JS7 H24  H24  H 0  1 N N N -4.440 5.863  12.771 -0.283 1.997  -0.891 H24  JS7 38 
JS7 H24A H24A H 0  0 N N N -4.344 6.737  14.313 -0.283 1.998  0.890  H24A JS7 39 
# 
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 
JS7 N1  C2   DOUB Y N 1  
JS7 N1  C6   SING Y N 2  
JS7 C2  N3   SING Y N 3  
JS7 N3  C4   DOUB Y N 4  
JS7 C4  C5   SING Y N 5  
JS7 C4  N7   SING N N 6  
JS7 C5  C6   DOUB Y N 7  
JS7 C5  N18  SING N N 8  
JS7 C6  O21  SING N N 9  
JS7 N7  C23  SING N N 10 
JS7 C8  C9   DOUB Y N 11 
JS7 C8  C13  SING Y N 12 
JS7 C8  C24  SING N N 13 
JS7 C9  C10  SING Y N 14 
JS7 C10 C11  DOUB Y N 15 
JS7 C11 C12  SING Y N 16 
JS7 C11 S14  SING N N 17 
JS7 C12 C13  DOUB Y N 18 
JS7 S14 O15  DOUB N N 19 
JS7 S14 O16  DOUB N N 20 
JS7 S14 N17  SING N N 21 
JS7 N18 O19  SING N N 22 
JS7 N18 O20  DOUB N N 23 
JS7 O21 C22  SING N N 24 
JS7 C23 C24  SING N N 25 
JS7 C2  H2   SING N N 26 
JS7 N7  HN7  SING N N 27 
JS7 C9  H9   SING N N 28 
JS7 C10 H10  SING N N 29 
JS7 C12 H12  SING N N 30 
JS7 C13 H13  SING N N 31 
JS7 N17 HN17 SING N N 32 
JS7 N17 HN1A SING N N 33 
JS7 C22 H22  SING N N 34 
JS7 C22 H22A SING N N 35 
JS7 C22 H22B SING N N 36 
JS7 C23 H23  SING N N 37 
JS7 C23 H23A SING N N 38 
JS7 C24 H24  SING N N 39 
JS7 C24 H24A SING N N 40 
# 
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 
JS7 SMILES           ACDLabs              12.01 "O=S(=O)(N)c1ccc(cc1)CCNc2ncnc(OC)c2[N+]([O-])=O"                                                                                       
JS7 SMILES_CANONICAL CACTVS               3.370 "COc1ncnc(NCCc2ccc(cc2)[S](N)(=O)=O)c1[N+]([O-])=O"                                                                                     
JS7 SMILES           CACTVS               3.370 "COc1ncnc(NCCc2ccc(cc2)[S](N)(=O)=O)c1[N+]([O-])=O"                                                                                     
JS7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1c(c(ncn1)NCCc2ccc(cc2)S(=O)(=O)N)[N+](=O)[O-]"                                                                                     
JS7 SMILES           "OpenEye OEToolkits" 1.7.0 "COc1c(c(ncn1)NCCc2ccc(cc2)S(=O)(=O)N)[N+](=O)[O-]"                                                                                     
JS7 InChI            InChI                1.03  "InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17)" 
JS7 InChIKey         InChI                1.03  ZIQFGPRCONAHFK-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 
JS7 "SYSTEMATIC NAME" ACDLabs              12.01 "4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide"  
JS7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[2-[(6-methoxy-5-nitro-pyrimidin-4-yl)amino]ethyl]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 
JS7 "Create component"     2010-03-29 PDBJ 
JS7 "Modify aromatic_flag" 2011-06-04 RCSB 
JS7 "Modify descriptor"    2011-06-04 RCSB 
# 
