BioLiP

PDB

BioLiP

PDB CCD ID:

3HK

Number of entries in BioLiP:

Chemical formula:

C25 H26 N4 O3

InChI:

InChI=1S/C25H26N4O3/c1-30-22-15-20-19(14-23(22)32-10-2-7-29-8-11-31-12-9-29)13-21-24(27-28-25(20)21)18-5-3-17(16-26)4-6-18/h3-6,14-15H,2,7-13H2,1H3,(H,27,28)

InChIKey:

VSCASMLRSQQEQP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1cc-2c(cc1OCCCN3CCOCC3)Cc4c2[nH]nc4c5ccc(cc5)C#N
ACDLabs 12.01	N#Cc1ccc(cc1)c2nnc5c2Cc4cc(OCCCN3CCOCC3)c(OC)cc45
CACTVS 3.370	COc1cc2c(Cc3c2[nH]nc3c4ccc(cc4)C#N)cc1OCCCN5CCOCC5

Name:

4-{7-methoxy-6-[3-(morpholin-4-yl)propoxy]-1,4-dihydroindeno[1,2-c]pyrazol-3-yl}benzonitrile

ChEMBL:

CHEMBL400689

ZINC:

ZINC000028954431

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).