BioLiP

PDB

BioLiP

PDB CCD ID:

A1L60

Number of entries in BioLiP:

Chemical formula:

C28 H27 Cl F5 N O

InChI:

InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2

InChIKey:

MDLAAYDRRZXJIF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(CCCN2CCC(CC2)(c3ccc(c(c3)C(F)(F)F)Cl)O)c4ccc(cc4)F)F
CACTVS 3.385	OC1(CCN(CCCC(c2ccc(F)cc2)c3ccc(F)cc3)CC1)c4ccc(Cl)c(c4)C(F)(F)F

Name:

Penfluridol;
DB13791

ChEMBL:

CHEMBL47050

DrugBank:

DB13791

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).