Chemical Components in the PDB

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SAO : Summary

Code

SAO

One-letter code

X

Molecule name

5'-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine

Synonyms

S-ADENOSYL-L-HOMOCYSTEINE

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine
OpenEye OEToolkits 2.0.4 [(2~{S})-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-1-oxidanyl-1-oxidanylidene-butan-2-yl]azanium

Formula

C14 H21 N6 O5 S

Formal charge

1

Molecular weight

385.419 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [NH3+]C(C(O)=O)CCSCC1OC(C(C1O)O)n2cnc3c2ncnc3N
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CSCC[CH]([NH3+])C(O)=O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.4 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)[NH3+])O)O)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCC[C@H]([NH3+])C(O)=O)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.4 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)[NH3+])O)O)N

IUPAC InChI

InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/p+1/t6-,7+,9+,10+,13+/m0/s1

IUPAC InChI key

ZJUKTBDSGOFHSH-WFMPWKQPSA-O
SAO

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2016-04-08

Last modified at

2017-03-10

Status

Released

Obsoleted

Not Assigned