BioLiP

PDB

BioLiP

PDB CCD ID:

A1IVB

Number of entries in BioLiP:

Chemical formula:

C14 H22 N5 O7 P S

InChI:

InChI=1S/C14H22N5O7PS/c1-2-3-4-28-14-18-8-11(15)16-6-17-12(8)19(14)13-10(21)9(20)7(26-13)5-25-27(22,23)24/h6-7,9-10,13,20-21H,2-5H2,1H3,(H2,15,16,17)(H2,22,23,24)/t7-,9-,10-,13-/m1/s1

InChIKey:

VFLYSLPYKLFYSL-QYVSTXNMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCSc1nc2c(ncnc2n1C3C(C(C(O3)COP(=O)(O)O)O)O)N
CACTVS 3.385	CCCCSc1nc2c(N)ncnc2n1[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7	CCCCSc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
CACTVS 3.385	CCCCSc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O

Name:

[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-8-butylsulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

ChEMBL:

CHEMBL4750781

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).