Chemical Components in the PDB

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AAT : Summary

Code

AAT

One-letter code

X

Molecule name

S-ADENOSYL-1,8-DIAMINO-3-THIOOCTANE

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-S-[(1E)-6-amino-1-(2-aminoethylidene)hexyl]-5'-thioadenosine
OpenEye OEToolkits 1.5.0 (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1,8-diaminooct-2-en-3-ylsulfanylmethyl)oxolane-3,4-diol

Formula

C18 H29 N7 O3 S

Formal charge

0

Molecular weight

423.533 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS/C(=C/CN)CCCCCN)N
SMILES CACTVS 3.341 NCCCCCC(SC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)=CCN
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSC(=CCN)CCCCCN)O)O)N
Canonical SMILES CACTVS 3.341 NCCCCCC(\SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)=C/CN
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSC(=CCN)CCCCCN)O)O)N

IUPAC InChI

InChI=1S/C18H29N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h5,9-10,12,14-15,18,26-27H,1-4,6-8,19-20H2,(H2,21,22,23)/t12-,14-,15-,18-/m1/s1

IUPAC InChI key

SUUGLGYBZXSJAA-SCFUHWHPSA-N
AAT

wwPDB Information

Atom count

58 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-08-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned