BioLiP

PDB

BioLiP

PDB CCD ID:

IZJ

Number of entries in BioLiP:

Chemical formula:

C15 H14 Cl N5 O2

InChI:

InChI=1S/C15H14ClN5O2/c1-17-12-11-13(20-15(16)19-12)21(8-18-11)7-9-4-3-5-10(6-9)14(22)23-2/h3-6,8H,7H2,1-2H3,(H,17,19,20)

InChIKey:

XVYLJBSLJNNBSX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(OC)c1cccc(c1)Cn1cnc2c(nc(Cl)nc21)NC
OpenEye OEToolkits 2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C(=O)OC
CACTVS 3.385	CNc1nc(Cl)nc2n(Cc3cccc(c3)C(=O)OC)cnc12

Name:

methyl 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzoate

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).