SEQ2FUN

BioLiP

PDB CCD ID: S8M
Number of entries in BioLiP: 2
Chemical formula: C14 H20 N10 O3 S
InChI: InChI=1S/C14H20N10O3S/c15-6(12-20-22-23-21-12)1-2-28-3-7-9(25)10(26)14(27-7)24-5-19-8-11(16)17-4-18-13(8)24/h4-7,9-10,14,25-26H,1-3,15H2,(H2,16,17,18)(H,20,21,22,23)/t6-,7+,9+,10+,14+/m0/s1
InChIKey: PRVMDGXUVZTDPT-XLZJSAHRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4[nH]nnn4
CACTVS 3.385N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4[nH]nnn4
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(c4[nH]nnn4)N)O)O)N
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](c4[nH]nnn4)N)O)O)N
Name:(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[[(3~{S})-3-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propyl]sulfanylmethyl]oxolane-3,4-diol
ZINC: ZINC000263620904
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).