Chemical Components in the PDB

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VQE : Summary

Code

VQE

One-letter code

X

Molecule name

(1S,3S)-N3-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{S},3~{S})-~{N}3-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine

Formula

C16 H25 N5

Formal charge

0

Molecular weight

287.403 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(CC)c1cc(N[CH]2CC[CH](N)C2)n3nccc3n1
SMILES OpenEye OEToolkits 2.0.7 CCC(CC)c1cc(n2c(n1)ccn2)NC3CCC(C3)N
Canonical SMILES CACTVS 3.385 CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n3nccc3n1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(CC)c1cc(n2c(n1)ccn2)N[C@H]3CC[C@@H](C3)N

IUPAC InChI

InChI=1S/C16H25N5/c1-3-11(4-2)14-10-16(19-13-6-5-12(17)9-13)21-15(20-14)7-8-18-21/h7-8,10-13,19H,3-6,9,17H2,1-2H3

IUPAC InChI key

VYKCLMALANGCDF-UHFFFAOYSA-N
VQE

wwPDB Information

Atom count

46 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-03

Last modified at

2023-12-01

Status

Released

Obsoleted

Not Assigned