AAT

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

Created:	2001-08-10
Last modified:	2011-06-04

Find Related PDB Entry
2 entries where AAT is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	4
Bond Count	60
Aromatic Bond Count	10

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	S-ADENOSYL-1,8-DIAMINO-3-THIOOCTANE
Systematic Name (OpenEye OEToolkits)	(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
Molecular Weight	423.533
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	SUUGLGYBZXSJAA-SCFUHWHPSA-N

Drug Info: DrugBank

DrugBank ID	DB02844
Name	S-Adenosyl-1,8-Diamino-3-Thiooctane
Groups	experimental
Synonyms	S-Adenosyl-1,8-Diamino-3-Thiooctane
Categories	Heterocyclic Compounds, Fused-Ring Nucleic Acids, Nucleotides, and Nucleosides Nucleosides Purine Nucleosides Purines Ribonucleosides
CAS number	76426-40-9

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Spermidine synthase	MRTLKELERELQPRQHLWYFEYYTGNNVGLFMKMNRVIYSGQSDIQRIDI...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682