Chemical Components in the PDB

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D5P : Summary

Code

D5P

One-letter code

X

Molecule name

5-(2-amino-1-ethyl)thio-3-cyclobutyl-7-[4-(pyrazol-1-yl)benzyl]amino-1(2)H-pyrazolo[4,3-d]pyrimidine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-(2-azanylethylsulfanyl)-3-cyclobutyl-~{N}-[(4-pyrazol-1-ylphenyl)methyl]-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine

Formula

C21 H24 N8 S

Formal charge

0

Molecular weight

420.534 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCCSc1nc(NCc2ccc(cc2)n3cccn3)c4[nH]nc(C5CCC5)c4n1
SMILES OpenEye OEToolkits 2.0.7 c1cnn(c1)c2ccc(cc2)CNc3c4c(c(n[nH]4)C5CCC5)nc(n3)SCCN
Canonical SMILES CACTVS 3.385 NCCSc1nc(NCc2ccc(cc2)n3cccn3)c4[nH]nc(C5CCC5)c4n1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cnn(c1)c2ccc(cc2)CNc3c4c(c(n[nH]4)C5CCC5)nc(n3)SCCN

IUPAC InChI

InChI=1S/C21H24N8S/c22-9-12-30-21-25-18-17(15-3-1-4-15)27-28-19(18)20(26-21)23-13-14-5-7-16(8-6-14)29-11-2-10-24-29/h2,5-8,10-11,15H,1,3-4,9,12-13,22H2,(H,27,28)(H,23,25,26)

IUPAC InChI key

MJACTWDJXKRKAV-UHFFFAOYSA-N
D5P

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-14

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned