Chemical Components in the PDB

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XVZ : Summary

Code

XVZ

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 6-{2-[5-(2-aminoethyl)-2,3-difluorophenyl]ethyl}-4-methylpyridin-2-amine
OpenEye OEToolkits 2.0.7 6-[2-[5-(2-azanylethyl)-2,3-bis(fluoranyl)phenyl]ethyl]-4-methyl-pyridin-2-amine

Formula

C16 H19 F2 N3

Formal charge

0

Molecular weight

291.339 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cc(CCc2cc(CCN)cc(F)c2F)nc(N)c1
SMILES CACTVS 3.385 Cc1cc(N)nc(CCc2cc(CCN)cc(F)c2F)c1
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCN
Canonical SMILES CACTVS 3.385 Cc1cc(N)nc(CCc2cc(CCN)cc(F)c2F)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCN

IUPAC InChI

InChI=1S/C16H19F2N3/c1-10-6-13(21-15(20)7-10)3-2-12-8-11(4-5-19)9-14(17)16(12)18/h6-9H,2-5,19H2,1H3,(H2,20,21)

IUPAC InChI key

OQUWRANPJSGUGT-UHFFFAOYSA-N
XVZ

wwPDB Information

Atom count

40 (21 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