Chemical Components in the PDB

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W5G : Summary

Code

W5G

One-letter code

X

Molecule name

4-(5-azaspiro[2.5]octan-5-yl)-7H-pyrrolo[2,3-d]pyrimidine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(5-azaspiro[2.5]octan-5-yl)-7H-pyrrolo[2,3-d]pyrimidine
OpenEye OEToolkits 2.0.7 4-(5-azaspiro[2.5]octan-5-yl)-7~{H}-pyrrolo[2,3-d]pyrimidine

Formula

C13 H16 N4

Formal charge

0

Molecular weight

228.293 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1nccc1c(nc2)N4CCCC3(CC3)C4
SMILES CACTVS 3.385 C1CN(CC2(C1)CC2)c3ncnc4[nH]ccc34
SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)N3CCCC4(C3)CC4
Canonical SMILES CACTVS 3.385 C1CN(CC2(C1)CC2)c3ncnc4[nH]ccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)N3CCCC4(C3)CC4

IUPAC InChI

InChI=1S/C13H16N4/c1-3-13(4-5-13)8-17(7-1)12-10-2-6-14-11(10)15-9-16-12/h2,6,9H,1,3-5,7-8H2,(H,14,15,16)

IUPAC InChI key

GGTHBUVHAUVHID-UHFFFAOYSA-N
W5G

wwPDB Information

Atom count

33 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-29

Last modified at

2020-12-11

Status

Released

Obsoleted

Not Assigned