Chemical Components in the PDB

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ZSB : Summary

Code

ZSB

One-letter code

X

Molecule name

(8S)-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-{[(1P,2'P)-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide

Synonyms

TAK-279

Systematic names

ProgramVersionName
ACDLabs 12.01 (8S)-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-{[(1P,2'P)-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{R},2~{R})-2-methoxycyclobutyl]-7-(methylamino)-5-[(2-oxidanylidene-1-pyridin-2-yl-pyridin-3-yl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

Formula

C23 H24 N8 O3

Formal charge

0

Molecular weight

460.488 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COC1CCC1NC(=O)c1cnn2c(cc(nc12)NC1=CC=CN(c2ccccn2)C1=O)NC
SMILES CACTVS 3.385 CNc1cc(NC2=CC=CN(C2=O)c3ccccn3)nc4n1ncc4C(=O)N[CH]5CC[CH]5OC
SMILES OpenEye OEToolkits 2.0.7 CNc1cc(nc2n1ncc2C(=O)NC3CCC3OC)NC4=CC=CN(C4=O)c5ccccn5
Canonical SMILES CACTVS 3.385 CNc1cc(NC2=CC=CN(C2=O)c3ccccn3)nc4n1ncc4C(=O)N[C@@H]5CC[C@H]5OC
Canonical SMILES OpenEye OEToolkits 2.0.7 CNc1cc(nc2n1ncc2C(=O)N[C@@H]3CC[C@H]3OC)NC4=CC=CN(C4=O)c5ccccn5

IUPAC InChI

InChI=1S/C23H24N8O3/c1-24-20-12-18(27-16-6-5-11-30(23(16)33)19-7-3-4-10-25-19)29-21-14(13-26-31(20)21)22(32)28-15-8-9-17(15)34-2/h3-7,10-13,15,17,24H,8-9H2,1-2H3,(H,27,29)(H,28,32)/t15-,17-/m1/s1

IUPAC InChI key

BWINBHTTZLVXGT-NVXWUHKLSA-N
ZSB

wwPDB Information

Atom count

58 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-28

Last modified at

2023-07-21

Status

Released

Obsoleted

Not Assigned