data_CBD
# 
_chem_comp.id                                    CBD 
_chem_comp.name                                  "CIBACRON BLUE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H20 Cl N7 O11 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        774.157 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CBD 
_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        1QRD 
_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 
CBD C1   C1   C  0 1 Y N N 26.802 8.647  5.497  1.596  -1.663 4.687   C1   CBD 1  
CBD SA   SA   S  0 1 N N N 27.274 8.744  7.188  2.740  -2.954 4.328   SA   CBD 2  
CBD O1A  O1A  O  0 1 N N N 26.837 10.074 7.707  2.376  -3.446 3.045   O1A  CBD 3  
CBD O2A  O2A  O  0 1 N N N 28.733 8.550  7.194  4.019  -2.447 4.682   O2A  CBD 4  
CBD O3A  O3A  O  0 1 N N N 26.369 7.750  7.838  2.462  -4.092 5.301   O3A  CBD 5  
CBD C2   C2   C  0 1 Y N N 27.573 9.320  4.523  1.880  -0.752 5.710   C2   CBD 6  
CBD N2   N2   N  0 1 N N N 28.832 10.035 5.047  3.054  -0.866 6.437   N2   CBD 7  
CBD C3   C3   C  0 1 Y N N 26.996 9.471  3.225  0.972  0.269  6.000   C3   CBD 8  
CBD C4   C4   C  0 1 N N N 27.645 10.218 2.143  1.252  1.243  7.068   C4   CBD 9  
CBD O4   O4   O  0 1 N N N 28.689 10.816 2.447  2.365  1.326  7.550   O4   CBD 10 
CBD C5   C5   C  0 1 Y N N 27.199 10.260 0.744  0.160  2.117  7.550   C5   CBD 11 
CBD C6   C6   C  0 1 Y N N 27.889 10.959 -0.284 0.299  2.838  8.732   C6   CBD 12 
CBD C7   C7   C  0 1 Y N N 27.323 10.994 -1.567 -0.733 3.648  9.169   C7   CBD 13 
CBD C8   C8   C  0 1 Y N N 26.095 10.382 -1.860 -1.904 3.747  8.439   C8   CBD 14 
CBD C9   C9   C  0 1 Y N N 25.409 9.705  -0.860 -2.058 3.038  7.261   C9   CBD 15 
CBD C10  C10  C  0 1 Y N N 25.966 9.652  0.443  -1.030 2.219  6.807   C10  CBD 16 
CBD C11  C11  C  0 1 N N N 25.378 8.884  1.495  -1.176 1.453  5.550   C11  CBD 17 
CBD O11  O11  O  0 1 N N N 24.293 8.408  1.209  -2.077 1.711  4.774   O11  CBD 18 
CBD C12  C12  C  0 1 Y N N 25.816 8.763  2.887  -0.219 0.376  5.250   C12  CBD 19 
CBD C13  C13  C  0 1 Y N N 25.044 8.157  3.922  -0.479 -0.546 4.232   C13  CBD 20 
CBD C14  C14  C  0 1 Y N N 25.524 8.122  5.236  0.444  -1.562 3.965   C14  CBD 21 
CBD NB   NB   N  0 1 N N N 23.789 7.425  3.626  -1.646 -0.455 3.491   NB   CBD 22 
CBD CB1  CB1  C  0 1 Y N N 23.298 4.367  5.837  -2.753 -0.948 0.020   CB1  CBD 23 
CBD SB   SB   S  0 1 N N N 24.202 3.066  6.641  -4.251 -1.154 -0.883  SB   CBD 24 
CBD O1B  O1B  O  0 1 N N N 23.828 3.058  8.113  -5.289 -0.728 -0.011  O1B  CBD 25 
CBD O2B  O2B  O  0 1 N N N 25.615 3.290  6.272  -3.996 -0.627 -2.177  O2B  CBD 26 
CBD O3B  O3B  O  0 1 N N N 23.693 1.864  5.895  -4.463 -2.648 -1.078  O3B  CBD 27 
CBD CB2  CB2  C  0 1 Y N N 21.917 4.489  6.117  -1.534 -0.951 -0.645  CB2  CBD 28 
CBD CB3  CB3  C  0 1 Y N N 21.195 5.556  5.537  -0.353 -0.790 0.067   CB3  CBD 29 
CBD CB4  CB4  C  0 1 Y N N 21.822 6.480  4.725  -0.390 -0.625 1.437   CB4  CBD 30 
CBD CB5  CB5  C  0 1 Y N N 23.196 6.346  4.430  -1.609 -0.621 2.103   CB5  CBD 31 
CBD CB6  CB6  C  0 1 Y N N 23.956 5.275  4.970  -2.790 -0.788 1.391   CB6  CBD 32 
CBD NC   NC   N  0 1 N N N 21.388 3.466  7.025  -1.496 -1.118 -2.035  NC   CBD 33 
CBD NC1  NC1  N  0 1 Y N N 19.016 3.806  6.315  0.142  0.554  -2.222  NC1  CBD 34 
CBD CC2  CC2  C  0 1 Y N N 17.690 3.483  6.297  0.999  1.252  -2.948  CC2  CBD 35 
CBD CL   CL   CL 0 0 N N N 16.528 4.401  5.147  1.968  2.482  -2.199  CL   CBD 36 
CBD NC3  NC3  N  0 1 Y N N 17.368 2.397  7.094  1.120  1.014  -4.244  NC3  CBD 37 
CBD CC4  CC4  C  0 1 Y N N 18.299 1.688  7.823  0.379  0.071  -4.821  CC4  CBD 38 
CBD NC5  NC5  N  0 1 Y N N 19.592 2.057  7.784  -0.479 -0.634 -4.094  NC5  CBD 39 
CBD CC6  CC6  C  0 1 Y N N 19.958 3.119  7.035  -0.602 -0.390 -2.793  CC6  CBD 40 
CBD ND   ND   N  0 1 N N N 17.949 0.492  8.613  0.507  -0.176 -6.174  ND   CBD 41 
CBD CD1  CD1  C  0 1 Y N N 18.634 -1.673 9.494  1.280  0.734  -8.272  CD1  CBD 42 
CBD SD   SD   S  0 1 N N N 17.320 -2.373 8.479  -0.206 0.199  -9.051  SD   CBD 43 
CBD O1D  O1D  O  0 1 N N N 17.824 -2.374 7.059  -1.180 0.132  -8.019  O1D  CBD 44 
CBD O2D  O2D  O  0 1 N N N 16.085 -1.586 8.813  -0.318 0.970  -10.239 O2D  CBD 45 
CBD O3D  O3D  O  0 1 N N N 17.069 -3.811 8.803  0.010  -1.235 -9.509  O3D  CBD 46 
CBD CD2  CD2  C  0 1 Y N N 18.880 -0.275 9.437  1.482  0.494  -6.919  CD2  CBD 47 
CBD CD3  CD3  C  0 1 Y N N 19.926 0.256  10.236 2.655  0.918  -6.309  CD3  CBD 48 
CBD CD4  CD4  C  0 1 Y N N 20.712 -0.564 11.053 3.616  1.580  -7.047  CD4  CBD 49 
CBD CD5  CD5  C  0 1 Y N N 20.485 -1.939 11.110 3.409  1.823  -8.393  CD5  CBD 50 
CBD CD6  CD6  C  0 1 Y N N 19.460 -2.496 10.347 2.242  1.403  -9.004  CD6  CBD 51 
CBD HOA3 3HOA H  0 0 N N N 26.624 7.802  8.751  3.094  -4.795 5.096   HOA3 CBD 52 
CBD HN21 1HN2 H  0 0 N N N 29.388 10.520 4.343  3.493  -0.070 6.777   HN21 CBD 53 
CBD HN22 2HN2 H  0 0 N N N 29.417 9.376  5.561  3.435  -1.741 6.609   HN22 CBD 54 
CBD H6   H6   H  0 1 N N N 28.848 11.466 -0.089 1.211  2.765  9.306   H6   CBD 55 
CBD H7   H7   H  0 1 N N N 27.861 11.520 -2.372 -0.624 4.207  10.087  H7   CBD 56 
CBD H8   H8   H  0 1 N N N 25.669 10.433 -2.876 -2.702 4.383  8.791   H8   CBD 57 
CBD H9   H9   H  0 1 N N N 24.445 9.221  -1.094 -2.975 3.121  6.696   H9   CBD 58 
CBD H14  H14  H  0 1 N N N 24.910 7.691  6.045  0.242  -2.275 3.179   H14  CBD 59 
CBD HNB  HNB  H  0 1 N N N 23.891 7.053  2.681  -2.490 -0.275 3.936   HNB  CBD 60 
CBD HOB3 3HOB H  0 0 N N N 24.176 1.168  6.324  -5.286 -2.751 -1.575  HOB3 CBD 61 
CBD HB3  HB3  H  0 1 N N N 20.113 5.670  5.722  0.594  -0.793 -0.450  HB3  CBD 62 
CBD HB4  HB4  H  0 1 N N N 21.231 7.316  4.316  0.528  -0.499 1.990   HB4  CBD 63 
CBD HB6  HB6  H  0 1 N N N 25.024 5.152  4.723  -3.737 -0.786 1.909   HB6  CBD 64 
CBD HNC  HNC  H  0 1 N N N 21.657 3.718  7.975  -2.099 -1.746 -2.464  HNC  CBD 65 
CBD HND  HND  H  0 1 N N N 17.517 -0.169 7.967  -0.078 -0.816 -6.607  HND  CBD 66 
CBD HOD3 3HOD H  0 0 N N N 16.376 -4.180 8.267  -0.810 -1.520 -9.935  HOD3 CBD 67 
CBD HD3  HD3  H  0 1 N N N 20.134 1.339  10.221 2.817  0.729  -5.258  HD3  CBD 68 
CBD HD4  HD4  H  0 1 N N N 21.520 -0.121 11.659 4.528  1.910  -6.573  HD4  CBD 69 
CBD HD5  HD5  H  0 1 N N N 21.110 -2.580 11.753 4.162  2.342  -8.969  HD5  CBD 70 
CBD HD6  HD6  H  0 1 N N N 19.302 -3.585 10.418 2.084  1.595  -10.055 HD6  CBD 71 
# 
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 
CBD C1  SA   SING N N 1  
CBD C1  C2   DOUB Y N 2  
CBD C1  C14  SING Y N 3  
CBD SA  O1A  DOUB N N 4  
CBD SA  O2A  DOUB N N 5  
CBD SA  O3A  SING N N 6  
CBD O3A HOA3 SING N N 7  
CBD C2  N2   SING N N 8  
CBD C2  C3   SING Y N 9  
CBD N2  HN21 SING N N 10 
CBD N2  HN22 SING N N 11 
CBD C3  C4   SING N N 12 
CBD C3  C12  DOUB Y N 13 
CBD C4  O4   DOUB N N 14 
CBD C4  C5   SING N N 15 
CBD C5  C6   DOUB Y N 16 
CBD C5  C10  SING Y N 17 
CBD C6  C7   SING Y N 18 
CBD C6  H6   SING N N 19 
CBD C7  C8   DOUB Y N 20 
CBD C7  H7   SING N N 21 
CBD C8  C9   SING Y N 22 
CBD C8  H8   SING N N 23 
CBD C9  C10  DOUB Y N 24 
CBD C9  H9   SING N N 25 
CBD C10 C11  SING N N 26 
CBD C11 O11  DOUB N N 27 
CBD C11 C12  SING N N 28 
CBD C12 C13  SING Y N 29 
CBD C13 C14  DOUB Y N 30 
CBD C13 NB   SING N N 31 
CBD C14 H14  SING N N 32 
CBD NB  CB5  SING N N 33 
CBD NB  HNB  SING N N 34 
CBD CB1 SB   SING N N 35 
CBD CB1 CB2  DOUB Y N 36 
CBD CB1 CB6  SING Y N 37 
CBD SB  O1B  DOUB N N 38 
CBD SB  O2B  DOUB N N 39 
CBD SB  O3B  SING N N 40 
CBD O3B HOB3 SING N N 41 
CBD CB2 CB3  SING Y N 42 
CBD CB2 NC   SING N N 43 
CBD CB3 CB4  DOUB Y N 44 
CBD CB3 HB3  SING N N 45 
CBD CB4 CB5  SING Y N 46 
CBD CB4 HB4  SING N N 47 
CBD CB5 CB6  DOUB Y N 48 
CBD CB6 HB6  SING N N 49 
CBD NC  CC6  SING N N 50 
CBD NC  HNC  SING N N 51 
CBD NC1 CC2  DOUB Y N 52 
CBD NC1 CC6  SING Y N 53 
CBD CC2 CL   SING N N 54 
CBD CC2 NC3  SING Y N 55 
CBD NC3 CC4  DOUB Y N 56 
CBD CC4 NC5  SING Y N 57 
CBD CC4 ND   SING N N 58 
CBD NC5 CC6  DOUB Y N 59 
CBD ND  CD2  SING N N 60 
CBD ND  HND  SING N N 61 
CBD CD1 SD   SING N N 62 
CBD CD1 CD2  DOUB Y N 63 
CBD CD1 CD6  SING Y N 64 
CBD SD  O1D  DOUB N N 65 
CBD SD  O2D  DOUB N N 66 
CBD SD  O3D  SING N N 67 
CBD O3D HOD3 SING N N 68 
CBD CD2 CD3  SING Y N 69 
CBD CD3 CD4  DOUB Y N 70 
CBD CD3 HD3  SING N N 71 
CBD CD4 CD5  SING Y N 72 
CBD CD4 HD4  SING N N 73 
CBD CD5 CD6  DOUB Y N 74 
CBD CD5 HD5  SING N N 75 
CBD CD6 HD6  SING N N 76 
# 
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 
CBD SMILES           ACDLabs              10.04 Clc1nc(nc(n1)Nc5ccc(Nc4cc(c(N)c3C(=O)c2ccccc2C(=O)c34)S(=O)(=O)O)cc5S(=O)(=O)O)Nc6ccccc6S(=O)(=O)O 
CBD InChI            InChI                1.02b 
;InChI=1/C29H20ClN7O11S3/c30-27-35-28(33-16-7-3-4-8-19(16)49(40,41)42)37-29(36-27)34-17-10-9-13(11-20(17)50(43,44)45)32-18-12-21(51(46,47)48)24(31)23-22(18)25(38)14-5-1-2-6-15(14)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/f/h33-34,40,43,46H
;
CBD InChIKey         InChI                1.02b YKCWQPZFAFZLBI-KIAKJPGBCL 
CBD SMILES_CANONICAL CACTVS               3.341 Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4[S](O)(=O)=O)n3)c(c2)[S](O)(=O)=O)c5C(=O)c6ccccc6C(=O)c15)[S](O)(=O)=O 
CBD SMILES           CACTVS               3.341 Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4[S](O)(=O)=O)n3)c(c2)[S](O)(=O)=O)c5C(=O)c6ccccc6C(=O)c15)[S](O)(=O)=O 
CBD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)S(=O)(=O)O)Nc4ccc(c(c4)S(=O)(=O)O)Nc5nc(nc(n5)Cl)Nc6ccccc6S(=O)(=O)O 
CBD SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)S(=O)(=O)O)Nc4ccc(c(c4)S(=O)(=O)O)Nc5nc(nc(n5)Cl)Nc6ccccc6S(=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 
CBD "SYSTEMATIC NAME" ACDLabs              10.04 "1-amino-4-{[4-({4-chloro-6-[(2-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-3-sulfophenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid" 
CBD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-amino-4-[[4-[[4-chloro-6-[(2-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-3-sulfo-phenyl]amino]-9,10-dioxo-anthracene-2-sulfonic acid"            
# 
