BioLiP

PDB

BioLiP

PDB CCD ID:

C8G

Number of entries in BioLiP:

Chemical formula:

C18 H24 Cl2 N4 O3

InChI:

InChI=1S/C18H24Cl2N4O3/c1-2-17(26)24-10-12(11-24)22-3-5-23(6-4-22)18(27)9-21-15-7-13(19)14(20)8-16(15)25/h7-8,12,21,25H,2-6,9-11H2,1H3

InChIKey:

JZGAPYVXPKOQIL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCC(=O)N1CC(C1)N2CCN(CC2)C(=O)CNc3cc(c(cc3O)Cl)Cl
CACTVS 3.385	CCC(=O)N1CC(C1)N2CCN(CC2)C(=O)CNc3cc(Cl)c(Cl)cc3O
ACDLabs 12.01	O=C(N1CC(C1)N3CCN(C(CNc2c(cc(c(c2)Cl)Cl)O)=O)CC3)CC

Name:

1-[3-(4-{[(4,5-dichloro-2-hydroxyphenyl)amino]acetyl}piperazin-1-yl)azetidin-1-yl]propan-1-one

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).