Chemical Components in the PDB

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AQE : Summary

Code

AQE

One-letter code

X

Molecule name

2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole

Formula

C19 H23 N5 S

Formal charge

0

Molecular weight

353.484 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C1CC[C]2(CCCN(C2)c3ccnc4[nH]cc(c5sccn5)c34)NC1
SMILES OpenEye OEToolkits 2.0.6 c1cnc2c(c1N3CCCC4(C3)CCCCN4)c(c[nH]2)c5nccs5
Canonical SMILES CACTVS 3.385 C1CC[C@@]2(CCCN(C2)c3ccnc4[nH]cc(c5sccn5)c34)NC1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cnc2c(c1N3CCC[C@]4(C3)CCCCN4)c(c[nH]2)c5nccs5

IUPAC InChI

InChI=1S/C19H23N5S/c1-2-7-23-19(5-1)6-3-10-24(13-19)15-4-8-20-17-16(15)14(12-22-17)18-21-9-11-25-18/h4,8-9,11-12,23H,1-3,5-7,10,13H2,(H,20,22)/t19-/m0/s1

IUPAC InChI key

AZYKATVQZWSITP-IBGZPJMESA-N
AQE

wwPDB Information

Atom count

48 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-22

Last modified at

2018-02-16

Status

Released

Obsoleted

Not Assigned