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58V : Summary

Code

58V

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 (2-chloro-4-{[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone
OpenEye OEToolkits 1.9.2 [2-chloranyl-4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-morpholin-4-yl-methanone

Formula

C23 H22 Cl N7 O2

Formal charge

0

Molecular weight

463.919 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(cc(c1C(N2CCOCC2)=O)Cl)Nc6c3n(c(cn3)c4cnnc4)cc(C5CC5)n6
SMILES CACTVS 3.385 Clc1cc(Nc2nc(cn3c(cnc23)c4c[nH]nc4)C5CC5)ccc1C(=O)N6CCOCC6
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1Nc2c3ncc(n3cc(n2)C4CC4)c5c[nH]nc5)Cl)C(=O)N6CCOCC6
Canonical SMILES CACTVS 3.385 Clc1cc(Nc2nc(cn3c(cnc23)c4c[nH]nc4)C5CC5)ccc1C(=O)N6CCOCC6
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1Nc2c3ncc(n3cc(n2)C4CC4)c5c[nH]nc5)Cl)C(=O)N6CCOCC6

IUPAC InChI

InChI=1S/C23H22ClN7O2/c24-18-9-16(3-4-17(18)23(32)30-5-7-33-8-6-30)28-21-22-25-12-20(15-10-26-27-11-15)31(22)13-19(29-21)14-1-2-14/h3-4,9-14H,1-2,5-8H2,(H,26,27)(H,28,29)

IUPAC InChI key

WMGUFRGUWSBJIK-UHFFFAOYSA-N
58V

wwPDB Information

Atom count

55 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-26

Last modified at

2016-08-18

Status

Released

Obsoleted

Not Assigned