CBN

CLOROBIOCIN

Created:	2002-02-14
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where CBN is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	86
Chiral Atom Count	4
Bond Count	90
Aromatic Bond Count	22

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	CLOROBIOCIN
Systematic Name (OpenEye OEToolkits)	[(3R,4S,5R,6S)-6-[8-chloro-4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]carbonylamino]-2-oxo-chromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyl-oxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
Formula	C₃₅ H₃₇ Cl N₂ O₁₁
Molecular Weight	697.128
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1ccc(O)c(c1)C\C=C(/C)C)NC4=C(O)c5ccc(OC3OC(C(OC)C(OC(=O)c2ccc(n2)C)C3O)(C)C)c(Cl)c5OC4=O
SMILES	CACTVS	3.341	CO[CH]1[CH](OC(=O)c2[nH]c(C)cc2)[CH](O)[CH](Oc3ccc4C(=C(NC(=O)c5ccc(O)c(CC=C(C)C)c5)C(=O)Oc4c3Cl)O)OC1(C)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc([nH]1)C(=O)OC2C(C(OC(C2OC)(C)C)Oc3ccc4c(c3Cl)OC(=O)C(=C4O)NC(=O)c5ccc(c(c5)CC=C(C)C)O)O
Canonical SMILES	CACTVS	3.341	CO[C@@H]1[C@@H](OC(=O)c2[nH]c(C)cc2)[C@@H](O)[C@H](Oc3ccc4C(=C(NC(=O)c5ccc(O)c(CC=C(C)C)c5)C(=O)Oc4c3Cl)O)OC1(C)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc([nH]1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]2OC)(C)C)Oc3ccc4c(c3Cl)OC(=O)C(=C4O)NC(=O)c5ccc(c(c5)CC=C(C)C)O)O
InChI	InChI	1.03	InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/t27-,29+,30-,34-/m1/s1
InChIKey	InChI	1.03	FJAQNRBDVKIIKK-LFLQOBSNSA-N

Drug Info: DrugBank

DrugBank ID	DB03966
Name	Clorobiocin
Groups	experimental
Description	Clorobiocin is an aminocoumarin antibiotic, similar to [novobiocin] and coumermycin A1.
Synonyms	Clorobiocin Chlorobiocin
Categories	Aminocoumarins Benzopyrans Carbohydrates Coumarins Glycosides Heterocyclic Compounds, Fused-Ring Pyrans
CAS number	39868-96-7

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
DNA gyrase subunit B	MSNSYDSSSIKVLKGLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDE...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682