BioLiP

PDB

BioLiP

PDB CCD ID:

RL1

Number of entries in BioLiP:

Chemical formula:

C22 H17 Br N4 O3

InChI:

InChI=1S/C22H17BrN4O3/c23-15-5-6-20-24-25-21(27(20)12-15)16-9-17(19(29)10-18(16)28)22(30)26-8-7-13-3-1-2-4-14(13)11-26/h1-6,9-10,12,28-29H,7-8,11H2

InChIKey:

PQZGUYBCXAZFGQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)CCN(C2)C(=O)c3cc(c(cc3O)O)c4nnc5n4cc(cc5)Br
CACTVS 3.385	Oc1cc(O)c(cc1C(=O)N2CCc3ccccc3C2)c4nnc5ccc(Br)cn45
ACDLabs 12.01	Brc1ccc2nnc(n2c1)c3cc(c(O)cc3O)C(=O)N5Cc4c(cccc4)CC5

Name:

[5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](3,4-dihydroisoquinolin-2(1H)-yl)methanone

ChEMBL:

CHEMBL3260476

ZINC:

ZINC000098209367

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).