BioLiP

PDB

BioLiP

PDB CCD ID:

U01

Number of entries in BioLiP:

Chemical formula:

C19 H17 Br O3

InChI:

InChI=1S/C19H17BrO3/c1-11(2)16(12-7-9-13(20)10-8-12)17-18(21)14-5-3-4-6-15(14)23-19(17)22/h3-11,16,21H,1-2H3/t16-/m0/s1

InChIKey:

KGDWLSFLMSFPSU-INIZCTEOSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)[CH](c1ccc(Br)cc1)C2=C(O)c3ccccc3OC2=O
OpenEye OEToolkits 1.5.0	CC(C)[C@@H](c1ccc(cc1)Br)C2=C(c3ccccc3OC2=O)O
OpenEye OEToolkits 1.5.0	CC(C)C(c1ccc(cc1)Br)C2=C(c3ccccc3OC2=O)O
CACTVS 3.341	CC(C)[C@@H](c1ccc(Br)cc1)C2=C(O)c3ccccc3OC2=O
ACDLabs 10.04	Brc1ccc(cc1)C(C2=C(O)c3c(OC2=O)cccc3)C(C)C

Name:

3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE;
PARA-BROMOPHENYL ANALOGUE OF PHEN-PROCOUMON 3-(ALPHA-ETHYLBENZYL)-4-HYDROXYCOUMARIN

DrugBank:

DB08662

ZINC:

ZINC000016051572

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).