Chemical Components in the PDB

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UB7 : Summary

Code

UB7

One-letter code

X

Molecule name

terephthalic acid

Synonyms

benzene-1,4-dicarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 benzene-1,4-dicarboxylic acid
OpenEye OEToolkits 2.0.7 terephthalic acid

Formula

C8 H6 O4

Formal charge

0

Molecular weight

166.131 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(ccc(c1)C(O)=O)C(=O)O
SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)

IUPAC InChI key

KKEYFWRCBNTPAC-UHFFFAOYSA-N
UB7

wwPDB Information

Atom count

18 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-06

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned