Chemical Components in the PDB

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4ZB : Summary

Code

4ZB

One-letter code

X

Molecule name

(3R)-3-methyl-1-(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)pyrrolidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-3-methyl-1-(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)pyrrolidine-3-carboxamide
OpenEye OEToolkits 1.9.2 (3R)-3-methyl-1-[4-[(2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]pyrrolidine-3-carboxamide

Formula

C20 H26 N8 O

Formal charge

0

Molecular weight

394.473 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)N4CCC(C(=O)N)(C4)C
SMILES CACTVS 3.385 CC(C)n1c(C)nc2cnc(Nc3ccnc(n3)N4CC[C](C)(C4)C(N)=O)cc12
SMILES OpenEye OEToolkits 1.9.2 Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CCC(C4)(C)C(=O)N
Canonical SMILES CACTVS 3.385 CC(C)n1c(C)nc2cnc(Nc3ccnc(n3)N4CC[C@](C)(C4)C(N)=O)cc12
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CC[C@@](C4)(C)C(=O)N

IUPAC InChI

InChI=1S/C20H26N8O/c1-12(2)28-13(3)24-14-10-23-17(9-15(14)28)25-16-5-7-22-19(26-16)27-8-6-20(4,11-27)18(21)29/h5,7,9-10,12H,6,8,11H2,1-4H3,(H2,21,29)(H,22,23,25,26)/t20-/m1/s1

IUPAC InChI key

WPZKCOGUAMITHT-HXUWFJFHSA-N
4ZB

wwPDB Information

Atom count

55 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-01

Last modified at

2015-10-30

Status

Released

Obsoleted

Not Assigned