Chemical Components in the PDB

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HIB : Summary

Code

HIB

One-letter code

X

Molecule name

4-HYDROXY-5-IODO-2,3-DIMETHOXY-6-METHYLBENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-hydroxy-3-iodo-5,6-dimethoxy-2-methylbenzoic acid
OpenEye OEToolkits 1.5.0 4-hydroxy-5-iodo-2,3-dimethoxy-6-methyl-benzoic acid

Formula

C10 H11 I O5

Formal charge

0

Molecular weight

338.096 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1c(OC)c(OC)c(O)c(I)c1C
SMILES CACTVS 3.341 COc1c(O)c(I)c(C)c(C(O)=O)c1OC
SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c(c(c1I)O)OC)OC)C(=O)O
Canonical SMILES CACTVS 3.341 COc1c(O)c(I)c(C)c(C(O)=O)c1OC
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c(c(c1I)O)OC)OC)C(=O)O

IUPAC InChI

InChI=1S/C10H11IO5/c1-4-5(10(13)14)8(15-2)9(16-3)7(12)6(4)11/h12H,1-3H3,(H,13,14)

IUPAC InChI key

JFNYBTUZUIKXSC-UHFFFAOYSA-N
HIB

wwPDB Information

Atom count

27 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned