Chemical Components in the PDB

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2UB : Summary

Code

2UB

One-letter code

X

Molecule name

(Z)-3-(4-chlorophenyl)-2-mercaptoacrylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-3-(4-chlorophenyl)-2-sulfanylprop-2-enoic acid
OpenEye OEToolkits 1.9.2 (E)-3-(4-chlorophenyl)-2-sulfanyl-prop-2-enoic acid

Formula

C9 H7 Cl O2 S

Formal charge

0

Molecular weight

214.669 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(\C=C(\S)C(=O)O)cc1
SMILES CACTVS 3.385 OC(=O)C(S)=Cc1ccc(Cl)cc1
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1C=C(C(=O)O)S)Cl
Canonical SMILES CACTVS 3.385 OC(=O)\C(S)=C/c1ccc(Cl)cc1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1/C=C(\C(=O)O)/S)Cl

IUPAC InChI

InChI=1S/C9H7ClO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5+

IUPAC InChI key

VYZXSVKKNPHGGV-VMPITWQZSA-N
2UB

wwPDB Information

Atom count

20 (13 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