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- ChemComp-CBD: CIBACRON BLUE -

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Basic information

EntryDatabase: PDB chemical components / ID: CBD
NameName: cibacron blue

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Chemical information

Composition
Formula: C29H20ClN7O11S3 / Number of atoms: 71 / Formula weight: 774.157 / Formal charge: 0
Others

1qrd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CBD / Model coordinates PDB-ID: 1QRD
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04Clc1nc(nc(n1)Nc5ccc(Nc4cc(c(N)c3C(=O)c2ccccc2C(=O)c34)S(=O)(=O)O)cc5S(=O)(=O)O)Nc6ccccc6S(=O)(=O)O
CACTVS 3.341Nc1c(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
OpenEye OEToolkits 1.5.0c1ccc2c(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

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SMILES CANONICAL

CACTVS 3.341Nc1c(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
OpenEye OEToolkits 1.5.0c1ccc2c(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

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InChI

InChI 1.03InChI=1S/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)

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InChIKey

InChI 1.03YKCWQPZFAFZLBI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-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
OpenEye OEToolkits 1.5.01-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

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PDB entries

Showing all 5 items

PDB-1qrd:
QUINONE REDUCTASE/FAD/CIBACRON BLUE/DUROQUINONE COMPLEX

PDB-20gs:
GLUTATHIONE S-TRANSFERASE P1-1 COMPLEXED WITH CIBACRON BLUE

PDB-3vi7:
Human hematopoietic prostaglandin D synthase inhibitor complex structures

PDB-3w78:
Crystal Structure of azoreductase AzrC in complex with NAD(P)-inhibitor Cibacron Blue

PDB-4cf6:
Crystal structure of the complex of the P187S variant of human NAD(P) H:quinone oxidoreductase with Cibacron blue at 2.7 A resolution

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