Chemical Components in the PDB

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ISA : Summary

Code

ISA

One-letter code

X

Molecule name

3-(4-IODO-PHENYL)-2-MERCAPTO-PROPIONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-3-(4-iodophenyl)-2-sulfanylpropanoic acid
OpenEye OEToolkits 1.5.0 (2S)-3-(4-iodophenyl)-2-sulfanyl-propanoic acid

Formula

C9 H9 I O2 S

Formal charge

0

Molecular weight

308.136 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Ic1ccc(cc1)CC(S)C(=O)O
SMILES CACTVS 3.341 OC(=O)[CH](S)Cc1ccc(I)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC(C(=O)O)S)I
Canonical SMILES CACTVS 3.341 OC(=O)[C@@H](S)Cc1ccc(I)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C[C@@H](C(=O)O)S)I

IUPAC InChI

InChI=1S/C9H9IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,8,13H,5H2,(H,11,12)/t8-/m0/s1

IUPAC InChI key

MXQYDIIKDPMYMF-QMMMGPOBSA-N
ISA

wwPDB Information

Atom count

22 (13 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

2020-06-17

Status

Released

Obsoleted

Not Assigned