BioLiP

PDB

BioLiP

PDB CCD ID:

Y7I

Number of entries in BioLiP:

Chemical formula:

C17 H20 Cl2 N2 O3

InChI:

InChI=1S/C17H20Cl2N2O3/c1-12(22)21-10-17(11-21)2-4-20(5-3-17)16(23)24-9-13-6-14(18)8-15(19)7-13/h6-8H,2-5,9-11H2,1H3

InChIKey:

DOULUUVAOFCQSY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1CC2(C1)CCN(CC2)C(=O)OCc3cc(cc(c3)Cl)Cl
ACDLabs 12.01	CC(=O)N1CC2(CCN(CC2)C(=O)OCc2cc(Cl)cc(Cl)c2)C1
CACTVS 3.385	CC(=O)N1CC2(CCN(CC2)C(=O)OCc3cc(Cl)cc(Cl)c3)C1

Name:

(3,5-dichlorophenyl)methyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate

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).