BioLiP

PDB

BioLiP

PDB CCD ID:

X06

Number of entries in BioLiP:

Chemical formula:

C9 H8 Cl N5 O

InChI:

InChI=1S/C9H8ClN5O/c10-4-1-2-6(16)5(3-4)7-13-8(11)15-9(12)14-7/h1-3,16H,(H4,11,12,13,14,15)

InChIKey:

NOWKBXMQKRTOCM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc(c(cc1Cl)c2nc(nc(n2)N)N)O
ACDLabs 12.01	Clc1cc(c(O)cc1)c2nc(nc(n2)N)N
CACTVS 3.370	Nc1nc(N)nc(n1)c2cc(Cl)ccc2O

Name:

4-chloro-2-(4,6-diamino-1,3,5-triazin-2-yl)phenol

ZINC:

ZINC000000389253

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).