BioLiP

PDB

BioLiP

PDB CCD ID:

QKG

Number of entries in BioLiP:

Chemical formula:

C17 H19 N3 O2

InChI:

InChI=1S/C17H19N3O2/c1-11-17-14(7-8-19-11)13-6-5-12(22-2)10-15(13)20(17)9-3-4-16(18)21/h5-8,10H,3-4,9H2,1-2H3,(H2,18,21)

InChIKey:

MRZRJTZGNFPMNY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c2c(ccn1)c3ccc(cc3n2CCCC(=O)N)OC
CACTVS 3.385	COc1ccc2c(c1)n(CCCC(N)=O)c3c(C)nccc23
ACDLabs 12.01	C(Cn3c1c(ccc(c1)OC)c2ccnc(C)c23)CC(=O)N

Name:

4-(7-methoxy-1-methyl-9H-beta-carbolin-9-yl)butanamide

ChEMBL:

CHEMBL4474836

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).