Chemical Components in the PDB

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6RP : Summary

Code

6RP

One-letter code

X

Molecule name

bis(pyrzol-1-yl)acetate scorpionate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 2,2-di(pyrazol-1-yl)ethanoic acid

Formula

C8 H8 N4 O2

Formal charge

0

Molecular weight

192.175 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)C(n1cccn1)n2cccn2
SMILES OpenEye OEToolkits 2.0.5 c1cnn(c1)C(C(=O)O)n2cccn2
Canonical SMILES CACTVS 3.385 OC(=O)C(n1cccn1)n2cccn2
Canonical SMILES OpenEye OEToolkits 2.0.5 c1cnn(c1)C(C(=O)O)n2cccn2

IUPAC InChI

InChI=1S/C8H8N4O2/c13-8(14)7(11-5-1-3-9-11)12-6-2-4-10-12/h1-7H,(H,13,14)

IUPAC InChI key

NJDSSVBTTVUKHM-UHFFFAOYSA-N
6RP

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

2016-06-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned