BioLiP

PDB

BioLiP

PDB CCD ID:

A1JMY

Number of entries in BioLiP:

Chemical formula:

C15 H23 N7 O4 S

InChI:

InChI=1S/C15H23N7O4S/c1-2-17-15(25)18-3-4-27-5-8-10(23)11(24)14(26-8)22-7-21-9-12(16)19-6-20-13(9)22/h6-8,10-11,14,23-24H,2-5H2,1H3,(H2,16,19,20)(H2,17,18,25)/t8-,10-,11-,14-/m1/s1

InChIKey:

CACMCLIHCDTJHL-IDTAVKCVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCNC(=O)NCCSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385	CCNC(=O)NCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7	CCNC(=O)NCCSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385	CCNC(=O)NCCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23

Name:

1-[2-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]ethyl]-3-ethyl-urea

ChEMBL:

CHEMBL3577854

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).