Chemical Components in the PDB

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XW5 : Summary

Code

XW5

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C18 H23 F2 N3 O

Formal charge

0

Molecular weight

335.392 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1
SMILES CACTVS 3.385 COc1cc(N)nc(CCc2cc(CCN(C)C)cc(F)c2F)c1
SMILES OpenEye OEToolkits 2.0.7 CN(C)CCc1cc(c(c(c1)F)F)CCc2cc(cc(n2)N)OC
Canonical SMILES CACTVS 3.385 COc1cc(N)nc(CCc2cc(CCN(C)C)cc(F)c2F)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)CCc1cc(c(c(c1)F)F)CCc2cc(cc(n2)N)OC

IUPAC InChI

InChI=1S/C18H23F2N3O/c1-23(2)7-6-12-8-13(18(20)16(19)9-12)4-5-14-10-15(24-3)11-17(21)22-14/h8-11H,4-7H2,1-3H3,(H2,21,22)

IUPAC InChI key

MITAAJQUUVCYOR-UHFFFAOYSA-N
XW5

wwPDB Information

Atom count

47 (24 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