Chemical Components in the PDB

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V80 : Summary

Code

V80

One-letter code

X

Molecule name

4-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-6-methylpyrimidin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-6-methylpyrimidin-2-amine
OpenEye OEToolkits 2.0.7 4-[2-[5-[2-(dimethylamino)ethyl]-2,3-bis(fluoranyl)phenyl]ethyl]-6-methyl-pyrimidin-2-amine

Formula

C17 H22 F2 N4

Formal charge

0

Molecular weight

320.38 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)n1
SMILES CACTVS 3.385 CN(C)CCc1cc(F)c(F)c(CCc2cc(C)nc(N)n2)c1
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(n1)N)CCc2cc(cc(c2F)F)CCN(C)C
Canonical SMILES CACTVS 3.385 CN(C)CCc1cc(F)c(F)c(CCc2cc(C)nc(N)n2)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(n1)N)CCc2cc(cc(c2F)F)CCN(C)C

IUPAC InChI

InChI=1S/C17H22F2N4/c1-11-8-14(22-17(20)21-11)5-4-13-9-12(6-7-23(2)3)10-15(18)16(13)19/h8-10H,4-7H2,1-3H3,(H2,20,21,22)

IUPAC InChI key

VWQYXRPMXXUGAZ-UHFFFAOYSA-N
V80

wwPDB Information

Atom count

45 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-13

Last modified at

2023-10-06

Status

Released

Obsoleted

Not Assigned