BioLiP

PDB

BioLiP

PDB CCD ID:

ZG7

Number of entries in BioLiP:

Chemical formula:

C22 H14 Br Cl N4 O2

InChI:

InChI=1S/C22H14BrClN4O2/c23-14-2-1-3-16(10-14)30-18-12-26-20-17(11-25)19(27-28(20)21(18)29)22(8-9-22)13-4-6-15(24)7-5-13/h1-7,10,12,29H,8-9H2

InChIKey:

HDYWNCYXIMKORK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc(cc1)C1(CC1)c1nn2c(O)c(cnc2c1C#N)Oc1cccc(Br)c1
CACTVS 3.385	Oc1n2nc(c(C#N)c2ncc1Oc3cccc(Br)c3)C4(CC4)c5ccc(Cl)cc5
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Br)Oc2cnc3c(c(nn3c2O)C4(CC4)c5ccc(cc5)Cl)C#N

Name:

(8S)-6-(3-bromophenoxy)-2-[1-(4-chlorophenyl)cyclopropyl]-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carbonitrile

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).