Chemical Components in the PDB

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2UD : Summary

Code

2UD

One-letter code

X

Molecule name

3-(5-bromo-1H-indol-3-yl)-2-thioxopropanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(5-bromo-1H-indol-3-yl)-2-thioxopropanoic acid
OpenEye OEToolkits 1.9.2 3-(5-bromanyl-1H-indol-3-yl)-2-sulfanylidene-propanoic acid

Formula

C11 H8 Br N O2 S

Formal charge

0

Molecular weight

298.156 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(=S)Cc2c1cc(Br)ccc1nc2
SMILES CACTVS 3.385 OC(=O)C(=S)Cc1c[nH]c2ccc(Br)cc12
SMILES OpenEye OEToolkits 1.9.2 c1cc2c(cc1Br)c(c[nH]2)CC(=S)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)C(=S)Cc1c[nH]c2ccc(Br)cc12
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc2c(cc1Br)c(c[nH]2)CC(=S)C(=O)O

IUPAC InChI

InChI=1S/C11H8BrNO2S/c12-7-1-2-9-8(4-7)6(5-13-9)3-10(16)11(14)15/h1-2,4-5,13H,3H2,(H,14,15)

IUPAC InChI key

XFDKQHURWNNDLG-UHFFFAOYSA-N
2UD

wwPDB Information

Atom count

24 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-07

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned