BioLiP

PDB

BioLiP

PDB CCD ID:

NE9

Number of entries in BioLiP:

Chemical formula:

C22 H29 Cl2 N3 O3

InChI:

InChI=1S/C22H29Cl2N3O3/c23-15-19(28)25-18-13-21(14-18)5-9-27(10-6-21)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,25,28)

InChIKey:

BCCVMEZMRYSIML-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1NC2(CCOCC2)C(=O)N3CCC4(CC3)CC(C4)NC(=O)CCl)Cl
CACTVS 3.385	ClCC(=O)NC1CC2(CCN(CC2)C(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C1

Name:

2-chloranyl-N-[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-7-azaspiro[3.5]nonan-2-yl]ethanamide

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).