BioLiP

PDB

BioLiP

PDB CCD ID:

16J

Number of entries in BioLiP:

Chemical formula:

C15 H20 Cl N3 O2

InChI:

InChI=1S/C15H20ClN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2

InChIKey:

KDSIRFZJOTZBPT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(ccc1N2CCN(CC2)C(=O)N3CCOCC3)Cl
CACTVS 3.370	Clc1ccc(cc1)N2CCN(CC2)C(=O)N3CCOCC3
ACDLabs 12.01	O=C(N2CCN(c1ccc(Cl)cc1)CC2)N3CCOCC3

Name:

[4-(4-chlorophenyl)piperazin-1-yl](morpholin-4-yl)methanone

ChEMBL:

CHEMBL3103347

ZINC:

ZINC000000619421

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).