BioLiP

PDB

BioLiP

PDB CCD ID:

A1IUH

Number of entries in BioLiP:

Chemical formula:

C19 H22 N2 O2

InChI:

InChI=1S/C19H22N2O2/c1-10-8-13(19(20)23)9-11(2)16(10)18-14-6-4-5-7-15(22)17(14)12(3)21-18/h8-9,21H,4-7H2,1-3H3,(H2,20,23)

InChIKey:

KAKQTYYUIRHUNV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1[nH]c(c2CCCCC(=O)c12)c3c(C)cc(cc3C)C(N)=O
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1c2c3c(c([nH]2)C)C(=O)CCCC3)C)C(=O)N

Name:

3,5-dimethyl-4-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)benzamide

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).