BioLiP

PDB

BioLiP

PDB CCD ID:

HK5

Number of entries in BioLiP:

Chemical formula:

C22 H17 N5 O

InChI:

InChI=1S/C22H17N5O/c1-28-20-10-18-16(8-17(20)12-27-7-6-24-13-27)9-19-21(25-26-22(18)19)15-4-2-14(11-23)3-5-15/h2-8,10,13H,9,12H2,1H3,(H,25,26)

InChIKey:

XEPCYHKWASJTHM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1cc2c(Cc3c([nH]nc23)c4ccc(cc4)C#N)cc1Cn5ccnc5
OpenEye OEToolkits 1.7.6	COc1cc-2c(cc1Cn3ccnc3)Cc4c2n[nH]c4c5ccc(cc5)C#N
ACDLabs 12.01	N#Cc1ccc(cc1)c2c4c(nn2)c3cc(OC)c(cc3C4)Cn5ccnc5

Name:

4-[6-(1H-imidazol-1-ylmethyl)-7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]benzonitrile

ChEMBL:

CHEMBL247396

ZINC:

ZINC000028954504

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).