BioLiP

PDB

BioLiP

PDB CCD ID:

4K7

Number of entries in BioLiP:

Chemical formula:

C24 H29 Cl2 N3 O

InChI:

InChI=1S/C24H29Cl2N3O/c1-18-3-5-19(6-4-18)14-27-23(30)29-11-2-9-24(17-29)10-12-28(16-24)15-20-7-8-21(25)22(26)13-20/h3-8,13H,2,9-12,14-17H2,1H3,(H,27,30)/t24-/m1/s1

InChIKey:

YFDASBFQKMHSSJ-XMMPIXPASA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(CNC(=O)N2CCC[C]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)cc1
OpenEye OEToolkits 1.9.2	Cc1ccc(cc1)CNC(=O)N2CCCC3(C2)CCN(C3)Cc4ccc(c(c4)Cl)Cl
ACDLabs 12.01	c1cc(ccc1C)CNC(=O)N4CCCC2(CCN(C2)Cc3ccc(c(c3)Cl)Cl)C4
CACTVS 3.385	Cc1ccc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)cc1
OpenEye OEToolkits 1.9.2	Cc1ccc(cc1)CNC(=O)N2CCC[C@@]3(C2)CCN(C3)Cc4ccc(c(c4)Cl)Cl

Name:

(5R)-2-(3,4-dichlorobenzyl)-N-(4-methylbenzyl)-2,7-diazaspiro[4.5]decane-7-carboxamide

ZINC:

ZINC000210920309

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).