BioLiP

PDB

BioLiP

PDB CCD ID:

CWC

Number of entries in BioLiP:

Chemical formula:

C19 H22 N4 O

InChI:

InChI=1S/C19H22N4O/c1-23(2)10-4-7-19(24)22-15-11-14(12-20-13-15)16-5-3-6-18-17(16)8-9-21-18/h3,5-6,8-9,11-13,21H,4,7,10H2,1-2H3,(H,22,24)

InChIKey:

QVBOWRMZONBBIK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc3cc(c1cccc2c1ccn2)cnc3)CCCN(C)C
OpenEye OEToolkits 1.7.6	CN(C)CCCC(=O)Nc1cc(cnc1)c2cccc3c2cc[nH]3
CACTVS 3.385	CN(C)CCCC(=O)Nc1cncc(c1)c2cccc3[nH]ccc23

Name:

4-(dimethylamino)-N-[5-(1H-indol-4-yl)pyridin-3-yl]butanamide

ChEMBL:

CHEMBL3425950

ZINC:

ZINC000230520996

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).