BioLiP

PDB

BioLiP

PDB CCD ID:

NIB

Number of entries in BioLiP:

Chemical formula:

C22 H29 Cl2 N3 O3

InChI:

InChI=1S/C22H29Cl2N3O3/c23-15-19(28)27-9-5-21(6-10-27)13-18(14-21)25-20(29)22(7-11-30-12-8-22)26-17-3-1-16(24)2-4-17/h1-4,18,26H,5-15H2,(H,25,29)

InChIKey:

RTEWATSQXQLGJD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ClCC(=O)N1CCC2(CC1)CC(C2)NC(=O)C3(CCOCC3)Nc4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7	c1cc(ccc1NC2(CCOCC2)C(=O)NC3CC4(C3)CCN(CC4)C(=O)CCl)Cl

Name:

N-[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]-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).