Chemical Components in the PDB

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RKV : Summary

Code

RKV

One-letter code

X

Molecule name

3-(furan-2-yl)-1-methyl-1H-pyrazole-5-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(furan-2-yl)-1-methyl-1H-pyrazole-5-carboxylic acid
OpenEye OEToolkits 2.0.7 5-(furan-2-yl)-2-methyl-pyrazole-3-carboxylic acid

Formula

C9 H8 N2 O3

Formal charge

0

Molecular weight

192.171 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(n(nc1c2ccco2)C)C(O)=O
SMILES CACTVS 3.385 Cn1nc(cc1C(O)=O)c2occc2
SMILES OpenEye OEToolkits 2.0.7 Cn1c(cc(n1)c2ccco2)C(=O)O
Canonical SMILES CACTVS 3.385 Cn1nc(cc1C(O)=O)c2occc2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1c(cc(n1)c2ccco2)C(=O)O

IUPAC InChI

InChI=1S/C9H8N2O3/c1-11-7(9(12)13)5-6(10-11)8-3-2-4-14-8/h2-5H,1H3,(H,12,13)

IUPAC InChI key

MOPCEJWYTICWJM-UHFFFAOYSA-N
RKV

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

2020-02-13

Last modified at

2020-07-10

Status

Released

Obsoleted

Not Assigned