Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

FLJ : Summary

Code

FLJ

One-letter code

X

Molecule name

(3-fluoro-4-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 (3-fluoro-4-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone
OpenEye OEToolkits 2.0.6 [3-fluoranyl-4-[[6-methyl-3-(1~{H}-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-morpholin-4-yl-methanone

Formula

C21 H20 F N7 O2

Formal charge

0

Molecular weight

421.428 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n5c(Nc1c(cc(cc1)C(N2CCOCC2)=O)F)c4ncc(c3cnnc3)n4cc5C
SMILES CACTVS 3.385 Cc1cn2c(cnc2c(Nc3ccc(cc3F)C(=O)N4CCOCC4)n1)c5c[nH]nc5
SMILES OpenEye OEToolkits 2.0.6 Cc1cn2c(cnc2c(n1)Nc3ccc(cc3F)C(=O)N4CCOCC4)c5c[nH]nc5
Canonical SMILES CACTVS 3.385 Cc1cn2c(cnc2c(Nc3ccc(cc3F)C(=O)N4CCOCC4)n1)c5c[nH]nc5
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cn2c(cnc2c(n1)Nc3ccc(cc3F)C(=O)N4CCOCC4)c5c[nH]nc5

IUPAC InChI

InChI=1S/C21H20FN7O2/c1-13-12-29-18(15-9-24-25-10-15)11-23-20(29)19(26-13)27-17-3-2-14(8-16(17)22)21(30)28-4-6-31-7-5-28/h2-3,8-12H,4-7H2,1H3,(H,24,25)(H,26,27)

IUPAC InChI key

FVUJKLFPRPTFJK-UHFFFAOYSA-N
FLJ

wwPDB Information

Atom count

51 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-09

Last modified at

2018-06-15

Status

Released

Obsoleted

Not Assigned