Chemical Components in the PDB

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M2K : Summary

Code

M2K

One-letter code

X

Molecule name

4,5,6,7-tetrahydro-2~{H}-indazole-3-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4,5,6,7-tetrahydro-2~{H}-indazole-3-carboxylic acid

Formula

C8 H10 N2 O2

Formal charge

0

Molecular weight

166.177 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1[nH]nc2CCCCc12
SMILES OpenEye OEToolkits 2.0.7 C1CCc2c(c([nH]n2)C(=O)O)C1
Canonical SMILES CACTVS 3.385 OC(=O)c1[nH]nc2CCCCc12
Canonical SMILES OpenEye OEToolkits 2.0.7 C1CCc2c(c([nH]n2)C(=O)O)C1

IUPAC InChI

InChI=1S/C8H10N2O2/c11-8(12)7-5-3-1-2-4-6(5)9-10-7/h1-4H2,(H,9,10)(H,11,12)

IUPAC InChI key

LWXNHFZBFJMHGU-UHFFFAOYSA-N
M2K

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-02

Last modified at

2020-01-17

Status

Released

Obsoleted

Not Assigned