Chemical Components in the PDB

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VCX : Summary

Code

VCX

One-letter code

X

Molecule name

methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate
OpenEye OEToolkits 2.0.7 methyl 4-bromanyl-5-methyl-1~{H}-pyrazole-3-carboxylate

Formula

C6 H7 Br N2 O2

Formal charge

0

Molecular weight

219.036 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1c(C)[NH]nc1C(=O)OC
SMILES CACTVS 3.385 COC(=O)c1n[nH]c(C)c1Br
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(n[nH]1)C(=O)OC)Br
Canonical SMILES CACTVS 3.385 COC(=O)c1n[nH]c(C)c1Br
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(n[nH]1)C(=O)OC)Br

IUPAC InChI

InChI=1S/C6H7BrN2O2/c1-3-4(7)5(9-8-3)6(10)11-2/h1-2H3,(H,8,9)

IUPAC InChI key

QOTBTHHHTJJTRR-UHFFFAOYSA-N
VCX

wwPDB Information

Atom count

18 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-29

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned