BioLiP

PDB

BioLiP

PDB CCD ID:

O2X

Number of entries in BioLiP:

Chemical formula:

C23 H31 Cl2 N3 O3

InChI:

InChI=1S/C23H31Cl2N3O3/c24-15-20(29)28-9-5-22(6-10-28)13-17(14-22)16-26-21(30)23(7-11-31-12-8-23)27-19-3-1-18(25)2-4-19/h1-4,17,27H,5-16H2,(H,26,30)

InChIKey:

KPSDEBOPURTRLW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ClCC(=O)N1CCC2(CC1)CC(CNC(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C2
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1NC2(CCOCC2)C(=O)NCC3CC4(C3)CCN(CC4)C(=O)CCl)Cl

Name:

~{N}-[[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]methyl]-4-[(4-chlorophenyl)amino]oxane-4-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).