BioLiP

PDB

BioLiP

PDB CCD ID:

NJI

Number of entries in BioLiP:

Chemical formula:

C21 H27 Cl2 N3 O3

InChI:

InChI=1S/C21H27Cl2N3O3/c22-13-18(27)26-14-20(15-26)5-9-25(10-6-20)19(28)21(7-11-29-12-8-21)24-17-3-1-16(23)2-4-17/h1-4,24H,5-15H2

InChIKey:

IPRLKWXVJOVXSN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ClCC(=O)N1CC2(CCN(CC2)C(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C1
OpenEye OEToolkits 2.0.7	c1cc(ccc1NC2(CCOCC2)C(=O)N3CCC4(CC3)CN(C4)C(=O)CCl)Cl

Name:

2-chloranyl-1-[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-2,7-diazaspiro[3.5]nonan-2-yl]ethanone

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).