Chemical Components in the PDB

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LT8 : Summary

Code

LT8

One-letter code

X

Molecule name

2-pyrazol-1-ylbenzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-pyrazol-1-ylbenzoic acid

Formula

C10 H8 N2 O2

Formal charge

0

Molecular weight

188.183 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1ccccc1n2cccn2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C(=O)O)n2cccn2
Canonical SMILES CACTVS 3.385 OC(=O)c1ccccc1n2cccn2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C(=O)O)n2cccn2

IUPAC InChI

InChI=1S/C10H8N2O2/c13-10(14)8-4-1-2-5-9(8)12-7-3-6-11-12/h1-7H,(H,13,14)

IUPAC InChI key

MHACZVWKWUMHRR-UHFFFAOYSA-N
LT8

wwPDB Information

Atom count

22 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-03

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned