Chemical Components in the PDB

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WAP : Summary

Code

WAP

One-letter code

X

Molecule name

7-(cyclopropylamino)-5-[[3-(1,2,4-triazol-4-yl)phenyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 7-(cyclopropylamino)-5-[[3-(1,2,4-triazol-4-yl)phenyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Formula

C18 H15 N9

Formal charge

0

Molecular weight

357.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N#Cc1cnn2c(NC3CC3)cc(Nc4cccc(c4)n5cnnc5)nc12
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)n2cnnc2)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5
Canonical SMILES CACTVS 3.385 N#Cc1cnn2c(NC3CC3)cc(Nc4cccc(c4)n5cnnc5)nc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)n2cnnc2)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5

IUPAC InChI

InChI=1S/C18H15N9/c19-8-12-9-22-27-17(24-13-4-5-13)7-16(25-18(12)27)23-14-2-1-3-15(6-14)26-10-20-21-11-26/h1-3,6-7,9-11,13,24H,4-5H2,(H,23,25)

IUPAC InChI key

ZWDZBVVAOMPNNO-UHFFFAOYSA-N
WAP

wwPDB Information

Atom count

42 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-10

Last modified at

2023-05-12

Status

Released

Obsoleted

Not Assigned