BioLiP

PDB

BioLiP

PDB CCD ID:

A1IT2

Number of entries in BioLiP:

Chemical formula:

C24 H20 N2 O3

InChI:

InChI=1S/C24H20N2O3/c27-22-15-21(19-13-7-8-14-20(19)22)24(29)25-16-23(28)26(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,21H,15-16H2,(H,25,29)/t21-/m1/s1

InChIKey:

OVTASNKGDKQWNA-OAQYLSRUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(CNC(=O)[C@@H]1CC(=O)c2ccccc12)N(c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)N(c2ccccc2)C(=O)CNC(=O)[C@@H]3CC(=O)c4c3cccc4
CACTVS 3.385	O=C(CNC(=O)[CH]1CC(=O)c2ccccc12)N(c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)N(c2ccccc2)C(=O)CNC(=O)C3CC(=O)c4c3cccc4

Name:

(1~{R})-~{N}-[2-(diphenylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-1,2-dihydroindene-1-carboxamide;
(1R)-3-oxo-N-[2-oxo-2-(N-phenylanilino)ethyl]indane-1-carboxamide

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).