Chemical Components in the PDB

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QMY : Summary

Code

QMY

One-letter code

X

Molecule name

6-[1-(2,2-difluoroethyl)-4-(6-methylpyridin-2-yl)-1H-imidazol-5-yl]imidazo[1,2-a]pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[1-(2,2-difluoroethyl)-4-(6-methylpyridin-2-yl)-1H-imidazol-5-yl]imidazo[1,2-a]pyridine
OpenEye OEToolkits 2.0.6 6-[3-[2,2-bis(fluoranyl)ethyl]-5-(6-methylpyridin-2-yl)imidazol-4-yl]imidazo[1,2-a]pyridine

Formula

C18 H15 F2 N5

Formal charge

0

Molecular weight

339.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(F)F)n3c(c1ccc2n(c1)ccn2)c(nc3)c4cccc(C)n4
SMILES CACTVS 3.385 Cc1cccc(n1)c2ncn(CC(F)F)c2c3ccc4nccn4c3
SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(n1)c2c(n(cn2)CC(F)F)c3ccc4nccn4c3
Canonical SMILES CACTVS 3.385 Cc1cccc(n1)c2ncn(CC(F)F)c2c3ccc4nccn4c3
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(n1)c2c(n(cn2)CC(F)F)c3ccc4nccn4c3

IUPAC InChI

InChI=1S/C18H15F2N5/c1-12-3-2-4-14(23-12)17-18(25(11-22-17)10-15(19)20)13-5-6-16-21-7-8-24(16)9-13/h2-9,11,15H,10H2,1H3

IUPAC InChI key

WLMJUROXDOGLTR-UHFFFAOYSA-N
QMY

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-22

Last modified at

2020-01-31

Status

Released

Obsoleted

Not Assigned