Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

SAO

Summary
Name:5'-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine
Synonyms:S-ADENOSYL-L-HOMOCYSTEINE
Formula:C14 H21 N6 O5 S
Formal charge:1
Formula weight:385.419 Da
Component type:L-peptide linking

Chemical Identifiers

ProgramVersionName
ACDLabs12.015'-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine
OpenEye OEToolkits2.0.4[(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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01[NH3+]C(C(O)=O)CCSCC1OC(C(C1O)O)n2cnc3c2ncnc3N
InChIInChI1.03InChI=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
InChIKeyInChI1.03ZJUKTBDSGOFHSH-WFMPWKQPSA-O
SMILES_CANONICALCACTVS3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCC[C@H]([NH3+])C(O)=O)[C@@H](O)[C@H]3O
SMILESCACTVS3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSCC[CH]([NH3+])C(O)=O)[CH](O)[CH]3O
SMILES_CANONICALOpenEye OEToolkits2.0.4c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)[NH3+])O)O)N
SMILESOpenEye OEToolkits2.0.4c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)[NH3+])O)O)N

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon