BioLiP

PDB

BioLiP

PDB CCD ID:

JEE

Number of entries in BioLiP:

Chemical formula:

C24 H24 N6 O

InChI:

InChI=1S/C24H24N6O/c25-14-21-23(27-28-24(21)26)20-6-5-19-7-8-30(22(19)13-20)16-18-3-1-17(2-4-18)15-29-9-11-31-12-10-29/h1-8,13H,9-12,15-16H2,(H3,26,27,28)

InChIKey:

UYOMCTXSEJZTSM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5CCOCC5
CACTVS 3.385	Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCOCC5)cc4)c3c2)c1C#N

Name:

5-azanyl-3-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

ChEMBL:

CHEMBL4434796

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).