Chemical Components in the PDB

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V6U : Summary

Code

V6U

One-letter code

X

Molecule name

methyl 2-[[3-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-1-methyl-pyrazol-4-yl]methyl]benzoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl 2-[[3-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-1-methyl-pyrazol-4-yl]methyl]benzoate

Formula

C17 H16 Cl N5 O2

Formal charge

0

Molecular weight

357.794 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)c1ccccc1Cc2cn(C)nc2c3cc(Cl)nc(N)n3
SMILES OpenEye OEToolkits 2.0.7 Cn1cc(c(n1)c2cc(nc(n2)N)Cl)Cc3ccccc3C(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)c1ccccc1Cc2cn(C)nc2c3cc(Cl)nc(N)n3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1cc(c(n1)c2cc(nc(n2)N)Cl)Cc3ccccc3C(=O)OC

IUPAC InChI

InChI=1S/C17H16ClN5O2/c1-23-9-11(7-10-5-3-4-6-12(10)16(24)25-2)15(22-23)13-8-14(18)21-17(19)20-13/h3-6,8-9H,7H2,1-2H3,(H2,19,20,21)

IUPAC InChI key

FIUGGTKIGCZJJN-UHFFFAOYSA-N
V6U

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-23

Last modified at

2023-04-21

Status

Released

Obsoleted

Not Assigned