Chemical Components in the PDB

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ISF : Summary

Code

ISF

One-letter code

X

Molecule name

P-(2'-IODO-5'-THENOYL)HYDROTROPIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-{4-[(5-iodothiophen-2-yl)carbonyl]phenyl}propanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-[4-(5-iodothiophen-2-yl)carbonylphenyl]propanoic acid

Formula

C14 H11 I O3 S

Formal charge

0

Molecular weight

386.205 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1ccc(cc1)C(C(=O)O)C)c2sc(I)cc2
SMILES CACTVS 3.341 C[CH](C(O)=O)c1ccc(cc1)C(=O)c2sc(I)cc2
SMILES OpenEye OEToolkits 1.5.0 CC(c1ccc(cc1)C(=O)c2ccc(s2)I)C(=O)O
Canonical SMILES CACTVS 3.341 C[C@H](C(O)=O)c1ccc(cc1)C(=O)c2sc(I)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](c1ccc(cc1)C(=O)c2ccc(s2)I)C(=O)O

IUPAC InChI

InChI=1S/C14H11IO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)/t8-/m0/s1

IUPAC InChI key

UIZPHGUBGPJBAR-QMMMGPOBSA-N
ISF

wwPDB Information

Atom count

30 (19 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