data_1CS
# 
_chem_comp.id                                    1CS 
_chem_comp.name                                  1-(2-CHLOROPHENYLSULFONYL)-3-(4-METHOXY-6-METHYL-L,3,5-TRIAZIN-2-YL)UREA 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 Cl N5 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-01 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        357.773 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1CS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1T9B 
_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 
1CS "C5'"  "C5'"  C  0 1 N N N 25.879 30.166 137.779 2.831  -0.726 -2.535 "C5'"  1CS 1  
1CS "O4'"  "O4'"  O  0 1 N N N 25.314 28.875 137.634 2.431  -0.301 -3.840 "O4'"  1CS 2  
1CS "C4'"  "C4'"  C  0 1 Y N N 25.206 28.267 136.327 1.107  -0.029 -3.774 "C4'"  1CS 3  
1CS "N5'"  "N5'"  N  0 1 Y N N 25.677 28.994 135.199 0.459  0.391  -4.855 "N5'"  1CS 4  
1CS "C6'"  "C6'"  C  0 1 Y N N 25.566 28.369 133.906 -0.833 0.656  -4.792 "C6'"  1CS 5  
1CS "C7'"  "C7'"  C  0 1 N N N 26.037 29.102 132.774 -1.563 1.133  -6.021 "C7'"  1CS 6  
1CS "N1'"  "N1'"  N  0 1 Y N N 25.004 27.073 133.746 -1.487 0.504  -3.654 "N1'"  1CS 7  
1CS "C2'"  "C2'"  C  0 1 Y N N 24.542 26.382 134.924 -0.845 0.083  -2.568 "C2'"  1CS 8  
1CS N10    N10    N  0 1 N N N 24.002 25.152 134.810 -1.530 -0.075 -1.375 N10    1CS 9  
1CS C9     C9     C  0 1 N N N 23.531 24.413 135.838 -0.879 -0.502 -0.275 C9     1CS 10 
1CS O9     O9     O  0 1 N N N 23.492 24.694 137.051 0.310  -0.747 -0.330 O9     1CS 11 
1CS N8     N8     N  0 1 N N N 23.056 23.254 135.324 -1.546 -0.657 0.885  N8     1CS 12 
1CS S7     S7     S  0 1 N N N 22.354 22.045 136.227 -0.777 -1.302 2.202  S7     1CS 13 
1CS O7A    O7A    O  0 1 N N N 23.117 21.051 136.943 -1.727 -1.270 3.258  O7A    1CS 14 
1CS O7B    O7B    O  0 1 N N N 21.696 21.679 134.986 -0.112 -2.465 1.729  O7B    1CS 15 
1CS C2     C2     C  0 1 Y N N 20.938 22.728 137.008 0.497  -0.179 2.671  C2     1CS 16 
1CS C3     C3     C  0 1 Y N N 20.765 22.135 138.312 1.821  -0.567 2.596  C3     1CS 17 
1CS C4     C4     C  0 1 Y N N 19.640 22.547 139.171 2.821  0.313  2.964  C4     1CS 18 
1CS C5     C5     C  0 1 Y N N 18.696 23.572 138.686 2.497  1.582  3.407  C5     1CS 19 
1CS C6     C6     C  0 1 Y N N 18.882 24.142 137.403 1.173  1.971  3.482  C6     1CS 20 
1CS C1     C1     C  0 1 Y N N 19.979 23.743 136.553 0.172  1.091  3.108  C1     1CS 21 
1CS "N3'"  "N3'"  N  0 1 Y N N 24.663 27.011 136.182 0.453  -0.189 -2.630 "N3'"  1CS 22 
1CS CL11   CL11   CL 0 0 N N N 20.117 24.486 135.026 -1.491 1.579  3.201  CL11   1CS 23 
1CS "H5'1" "1H5'" H  0 0 N N N 25.326 30.867 137.111 3.896  -0.957 -2.539 "H5'1" 1CS 24 
1CS "H5'2" "2H5'" H  0 0 N N N 25.962 30.635 138.787 2.635  0.070  -1.818 "H5'2" 1CS 25 
1CS "H5'3" "3H5'" H  0 0 N N N 26.891 30.160 137.311 2.267  -1.615 -2.254 "H5'3" 1CS 26 
1CS "H7'1" "1H7'" H  0 0 N N N 27.096 29.405 132.947 -1.952 0.274  -6.569 "H7'1" 1CS 27 
1CS "H7'2" "2H7'" H  0 0 N N N 25.951 28.618 131.773 -2.390 1.779  -5.725 "H7'2" 1CS 28 
1CS "H7'3" "3H7'" H  0 0 N N N 25.536 30.098 132.746 -0.877 1.690  -6.658 "H7'3" 1CS 29 
1CS H10    H10    H  0 1 N N N 24.688 24.575 134.324 -2.479 0.120  -1.331 H10    1CS 30 
1CS HN8    HN8    H  0 1 N N N 23.217 23.290 134.318 -2.476 -0.390 0.949  HN8    1CS 31 
1CS H3     H3     H  0 1 N N N 21.487 21.373 138.650 2.075  -1.558 2.250  H3     1CS 32 
1CS H4     H4     H  0 1 N N N 19.506 22.093 140.167 3.856  0.010  2.905  H4     1CS 33 
1CS H5     H5     H  0 1 N N N 17.840 23.917 139.290 3.278  2.269  3.695  H5     1CS 34 
1CS H6     H6     H  0 1 N N N 18.164 24.906 137.062 0.920  2.962  3.828  H6     1CS 35 
# 
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 
1CS "C5'" "O4'"  SING N N 1  
1CS "C5'" "H5'1" SING N N 2  
1CS "C5'" "H5'2" SING N N 3  
1CS "C5'" "H5'3" SING N N 4  
1CS "O4'" "C4'"  SING N N 5  
1CS "C4'" "N5'"  DOUB Y N 6  
1CS "C4'" "N3'"  SING Y N 7  
1CS "N5'" "C6'"  SING Y N 8  
1CS "C6'" "C7'"  SING N N 9  
1CS "C6'" "N1'"  DOUB Y N 10 
1CS "C7'" "H7'1" SING N N 11 
1CS "C7'" "H7'2" SING N N 12 
1CS "C7'" "H7'3" SING N N 13 
1CS "N1'" "C2'"  SING Y N 14 
1CS "C2'" N10    SING N N 15 
1CS "C2'" "N3'"  DOUB Y N 16 
1CS N10   C9     SING N N 17 
1CS N10   H10    SING N N 18 
1CS C9    O9     DOUB N N 19 
1CS C9    N8     SING N N 20 
1CS N8    S7     SING N N 21 
1CS N8    HN8    SING N N 22 
1CS S7    O7A    DOUB N N 23 
1CS S7    O7B    DOUB N N 24 
1CS S7    C2     SING N N 25 
1CS C2    C3     DOUB Y N 26 
1CS C2    C1     SING Y N 27 
1CS C3    C4     SING Y N 28 
1CS C3    H3     SING N N 29 
1CS C4    C5     DOUB Y N 30 
1CS C4    H4     SING N N 31 
1CS C5    C6     SING Y N 32 
1CS C5    H5     SING N N 33 
1CS C6    C1     DOUB Y N 34 
1CS C6    H6     SING N N 35 
1CS C1    CL11   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 
1CS SMILES           ACDLabs              10.04 Clc1ccccc1S(=O)(=O)NC(=O)Nc2nc(nc(OC)n2)C                                                                                           
1CS InChI            InChI                1.02b InChI=1/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)/f/h16,18H 
1CS InChIKey         InChI                1.02b VJYIFXVZLXQVHO-CUNFQGHECO                                                                                                           
1CS SMILES_CANONICAL CACTVS               3.341 COc1nc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2Cl)n1                                                                                         
1CS SMILES           CACTVS               3.341 COc1nc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2Cl)n1                                                                                         
1CS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2Cl                                                                                           
1CS SMILES           "OpenEye OEToolkits" 1.5.0 Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2Cl                                                                                           
# 
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 
1CS "SYSTEMATIC NAME" ACDLabs              10.04 2-chloro-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonamide 
1CS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(2-chlorophenyl)sulfonyl-1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea        
# 
