BioLiP

PDB

BioLiP

PDB CCD ID:

75S

Number of entries in BioLiP:

Chemical formula:

C22 H22 Cl2 N4 O

InChI:

InChI=1S/C22H22Cl2N4O/c1-15-17(3-2-5-26-15)14-29-22-19(23)11-18(12-20(22)24)16-4-6-27-21(13-16)28-9-7-25-8-10-28/h2-6,11-13,25H,7-10,14H2,1H3

InChIKey:

KDTZTRFMUYKFDT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1N(CCNC1)c2nccc(c2)c3cc(Cl)c(c(c3)Cl)OCc4cccnc4C
OpenEye OEToolkits 2.0.5	Cc1c(cccn1)COc2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl
CACTVS 3.385	Cc1ncccc1COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4

Name:

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

ChEMBL:

CHEMBL4083888

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).