SEQ2FUN

BioLiP

PDB CCD ID: SAO
Number of entries in BioLiP: 14
Chemical formula: C14 H21 N6 O5 S
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
InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-O
SMILES:
SoftwareSMILES
ACDLabs 12.01[NH3+]C(C(O)=O)CCSCC1OC(C(C1O)O)n2cnc3c2ncnc3N
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)[NH3+])O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCC[C@H]([NH3+])C(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)[NH3+])O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSCC[CH]([NH3+])C(O)=O)[CH](O)[CH]3O
Name:5'-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine;
S-ADENOSYL-L-HOMOCYSTEINE
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).