BioLiP

PDB

BioLiP

PDB CCD ID:

2O5

Number of entries in BioLiP:

Chemical formula:

C20 H17 Cl N4 O2

InChI:

InChI=1S/C20H17ClN4O2/c21-15-3-1-2-14(11-15)19-23-18(13-6-7-13)24-20(25-19)22-16-8-4-12(5-9-16)10-17(26)27/h1-5,8-9,11,13H,6-7,10H2,(H,26,27)(H,22,23,24,25)

InChIKey:

CJQFUKZLNADPJB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)Cc1ccc(cc1)Nc2nc(nc(n2)C3CC3)c4cccc(Cl)c4
CACTVS 3.385	OC(=O)Cc1ccc(Nc2nc(nc(n2)c3cccc(Cl)c3)C4CC4)cc1
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)Cl)c2nc(nc(n2)Nc3ccc(cc3)CC(=O)O)C4CC4

Name:

(4-{[4-(3-chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino}phenyl)acetic acid

ChEMBL:

CHEMBL3315251

ZINC:

ZINC000143245588

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).