BioLiP

PDB

BioLiP

PDB CCD ID:

21Y

Number of entries in BioLiP:

Chemical formula:

C16 H21 Cl2 N3 O3

InChI:

InChI=1S/C16H21Cl2N3O3/c1-3-15(22)20-4-6-21(7-5-20)16(23)10-19-13-8-11(17)12(18)9-14(13)24-2/h8-9,19H,3-7,10H2,1-2H3

InChIKey:

OUZHHLJHIYIRIB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N1CCN(C(=O)CC)CC1)CNc2cc(Cl)c(Cl)cc2OC
OpenEye OEToolkits 1.7.6	CCC(=O)N1CCN(CC1)C(=O)CNc2cc(c(cc2OC)Cl)Cl
CACTVS 3.385	CCC(=O)N1CCN(CC1)C(=O)CNc2cc(Cl)c(Cl)cc2OC

Name:

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

ZINC:

ZINC000095921175

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).