BioLiP

PDB

BioLiP

PDB CCD ID:

4F0

Number of entries in BioLiP:

Chemical formula:

C13 H19 N5 O S

InChI:

InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m0/s1

InChIKey:

NTHMDFGHOCNNOE-VHSXEESVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N
CACTVS 3.385	CSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23
CACTVS 3.385	CSC[C@@H]1CN(C[C@H]1O)Cc2c[nH]c3c(N)ncnc23
ACDLabs 12.01	c1nc(c3c(n1)c(CN2CC(CSC)C(C2)O)cn3)N
OpenEye OEToolkits 1.9.2	CSC[C@@H]1CN(C[C@H]1O)Cc2c[nH]c3c2ncnc3N

Name:

(3S,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol

ChEMBL:

CHEMBL3604360

ZINC:

ZINC000058546763

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).