BioLiP

PDB

BioLiP

PDB CCD ID:

WDG

Number of entries in BioLiP:

Chemical formula:

C15 H21 N5 O4 S

InChI:

InChI=1S/C15H21N5O4S/c1-18-11-10(12(21)19(2)15(18)24)16-14(17-11)25-8-7-20-5-3-9(4-6-20)13(22)23/h9H,3-8H2,1-2H3,(H,16,17)(H,22,23)

InChIKey:

SRBZGKUKUDZIDS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(CN1CCC(C(O)=O)CC1)Sc3nc2c(C(N(C)C(N2C)=O)=O)n3
CACTVS 3.385	CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CCC(CC3)C(O)=O
OpenEye OEToolkits 2.0.7	CN1c2c([nH]c(n2)SCCN3CCC(CC3)C(=O)O)C(=O)N(C1=O)C

Name:

1-{2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]ethyl}piperidine-4-carboxylic acid

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).