Chemical Components in the PDB

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CB6 : Summary

Code

CB6

One-letter code

X

Molecule name

(1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid
OpenEye OEToolkits 1.6.1 (1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid

Formula

C17 H18 O6 S

Formal charge

0

Molecular weight

350.386 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C3(O)C=C(OCc2sc1ccc(cc1c2)C)C(O)C(O)C3
SMILES CACTVS 3.352 Cc1ccc2sc(COC3=C[C](O)(C[CH](O)[CH]3O)C(O)=O)cc2c1
SMILES OpenEye OEToolkits 1.6.1 Cc1ccc2c(c1)cc(s2)COC3=CC(CC(C3O)O)(C(=O)O)O
Canonical SMILES CACTVS 3.352 Cc1ccc2sc(COC3=C[C@](O)(C[C@@H](O)[C@@H]3O)C(O)=O)cc2c1
Canonical SMILES OpenEye OEToolkits 1.6.1 Cc1ccc2c(c1)cc(s2)COC3=C[C@](C[C@H]([C@@H]3O)O)(C(=O)O)O

IUPAC InChI

InChI=1S/C17H18O6S/c1-9-2-3-14-10(4-9)5-11(24-14)8-23-13-7-17(22,16(20)21)6-12(18)15(13)19/h2-5,7,12,15,18-19,22H,6,8H2,1H3,(H,20,21)/t12-,15+,17-/m1/s1

IUPAC InChI key

BNUWPGVZRDEWEX-ISTRZQFTSA-N
CB6

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned