BioLiP

PDB

BioLiP

PDB CCD ID:

40W

Number of entries in BioLiP:

Chemical formula:

C18 H20 N2 O2

InChI:

InChI=1S/C18H20N2O2/c1-11-10-20(13-6-4-12(5-7-13)17(19)22)14-8-18(2,3)9-15(21)16(11)14/h4-7,10H,8-9H2,1-3H3,(H2,19,22)

InChIKey:

WCNWRBAQSUPKHE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N)c1ccc(cc1)n3c2c(C(=O)CC(C2)(C)C)c(c3)C
OpenEye OEToolkits 1.9.2	Cc1cn(c2c1C(=O)CC(C2)(C)C)c3ccc(cc3)C(=O)N
CACTVS 3.385	Cc1cn(c2CC(C)(C)CC(=O)c12)c3ccc(cc3)C(N)=O

Name:

4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide

ChEMBL:

CHEMBL3401158

ZINC:

ZINC000036486130

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).