BioLiP

PDB

BioLiP

PDB CCD ID:

A1IUW

Number of entries in BioLiP:

Chemical formula:

C18 H20 N2 O2

InChI:

InChI=1S/C18H20N2O2/c1-10-9-12(18(19)22)7-8-13(10)17-14-5-3-4-6-15(21)16(14)11(2)20-17/h7-9,20H,3-6H2,1-2H3,(H2,19,22)

InChIKey:

ATVBLDDCYXMXQS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1c2c3c(c([nH]2)C)C(=O)CCCC3)C(=O)N
CACTVS 3.385	Cc1[nH]c(c2CCCCC(=O)c12)c3ccc(cc3C)C(N)=O

Name:

3-methyl-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).