BioLiP

PDB

BioLiP

PDB CCD ID:

K0Q

Number of entries in BioLiP:

Chemical formula:

C17 H17 N3 O3

InChI:

InChI=1S/C17H17N3O3/c21-15-6-3-9-20(17(15)23)11-16(22)18-8-7-12-10-19-14-5-2-1-4-13(12)14/h1-6,9-10,19,21H,7-8,11H2,(H,18,22)

InChIKey:

NRCSONGNAATKNC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC1=CC=CN(CC(=O)NCCc2c[nH]c3ccccc23)C1=O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c[nH]2)CCNC(=O)CN3C=CC=C(C3=O)O

Name:

~{N}-[2-(1~{H}-indol-3-yl)ethyl]-2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)ethanamide

ChEMBL:

CHEMBL4455738

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).