BioLiP

PDB

BioLiP

PDB CCD ID:

I5K

Number of entries in BioLiP:

Chemical formula:

C16 H18 N2 O

InChI:

InChI=1S/C16H18N2O/c1-10-15-13(7-2-3-8-14(15)19)16(18-10)11-5-4-6-12(17)9-11/h4-6,9,18H,2-3,7-8,17H2,1H3

InChIKey:

FRCOUOQCUILHQF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1[nH]c(c2CCCCC(=O)c12)c3cccc(N)c3
OpenEye OEToolkits 2.0.7	Cc1c2c(c([nH]1)c3cccc(c3)N)CCCCC2=O

Name:

1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one

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).