BioLiP

PDB

BioLiP

PDB CCD ID:

KKF

Number of entries in BioLiP:

Chemical formula:

C23 H21 Cl3 N2 O3

InChI:

InChI=1S/C23H21Cl3N2O3/c24-18-5-1-16(2-6-18)4-8-21(29)27-11-9-23(10-12-27)15-28(22(30)31-23)14-17-3-7-19(25)20(26)13-17/h1-8,13H,9-12,14-15H2/b8-4+

InChIKey:

RDDLWMWIRXGSJM-XBXARRHUSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc(cc1)/C=C/C(=O)N1CCC2(CC1)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)O2
CACTVS 3.385	Clc1ccc(cc1)C=CC(=O)N2CCC3(CC2)CN(Cc4ccc(Cl)c(Cl)c4)C(=O)O3
CACTVS 3.385	Clc1ccc(cc1)\C=C\C(=O)N2CCC3(CC2)CN(Cc4ccc(Cl)c(Cl)c4)C(=O)O3
OpenEye OEToolkits 2.0.7	c1cc(ccc1C=CC(=O)N2CCC3(CC2)CN(C(=O)O3)Cc4ccc(c(c4)Cl)Cl)Cl
OpenEye OEToolkits 2.0.7	c1cc(ccc1/C=C/C(=O)N2CCC3(CC2)CN(C(=O)O3)Cc4ccc(c(c4)Cl)Cl)Cl

Name:

8-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

ZINC:

ZINC000616573530

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).