BioLiP

PDB

BioLiP

PDB CCD ID:

75Q

Number of entries in BioLiP:

Chemical formula:

C23 H24 Cl2 N4 O

InChI:

InChI=1S/C23H24Cl2N4O/c1-15-3-4-18(16(2)28-15)14-30-23-20(24)11-19(12-21(23)25)17-5-6-27-22(13-17)29-9-7-26-8-10-29/h3-6,11-13,26H,7-10,14H2,1-2H3

InChIKey:

RMXRTRBIKXITFB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1N(CCNC1)c2nccc(c2)c3cc(Cl)c(c(c3)Cl)OCc4ccc(C)nc4C
OpenEye OEToolkits 2.0.5	Cc1ccc(c(n1)C)COc2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl
CACTVS 3.385	Cc1ccc(COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4)c(C)n1

Name:

1-(4-{3,5-dichloro-4-[(2,6-dimethylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine

ChEMBL:

CHEMBL4065925

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).