Chemical Components in the PDB

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VSL : Summary

Code

VSL

One-letter code

X

Molecule name

methyl 4,5,6,7-tetrahydro-2H-indazole-3-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 4,5,6,7-tetrahydro-2H-indazole-3-carboxylate
OpenEye OEToolkits 2.0.7 methyl 4,5,6,7-tetrahydro-2~{H}-indazole-3-carboxylate

Formula

C9 H12 N2 O2

Formal charge

0

Molecular weight

180.204 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC)c1[NH]nc2CCCCc12
SMILES CACTVS 3.385 COC(=O)c1[nH]nc2CCCCc12
SMILES OpenEye OEToolkits 2.0.7 COC(=O)c1c2c(n[nH]1)CCCC2
Canonical SMILES CACTVS 3.385 COC(=O)c1[nH]nc2CCCCc12
Canonical SMILES OpenEye OEToolkits 2.0.7 COC(=O)c1c2c(n[nH]1)CCCC2

IUPAC InChI

InChI=1S/C9H12N2O2/c1-13-9(12)8-6-4-2-3-5-7(6)10-11-8/h2-5H2,1H3,(H,10,11)

IUPAC InChI key

FCGHXNFPSZTBIQ-UHFFFAOYSA-N
VSL

wwPDB Information

Atom count

25 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned