BioLiP

PDB

BioLiP

PDB CCD ID:

KLK

Number of entries in BioLiP:

Chemical formula:

C12 H16 N2 O2

InChI:

InChI=1S/C12H16N2O2/c1-7-10-8(5-3-4-6-9(10)15)11(14-7)12(16)13-2/h14H,3-6H2,1-2H3,(H,13,16)

InChIKey:

PZYBAQLWKWXUON-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c2c(c([nH]1)C(=O)NC)CCCCC2=O
CACTVS 3.385	CNC(=O)c1[nH]c(C)c2C(=O)CCCCc12

Name:

~{N},3-dimethyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide

ChEMBL:

CHEMBL4783790

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).