BioLiP

PDB

BioLiP

PDB CCD ID:

442

Number of entries in BioLiP:

Chemical formula:

C23 H23 Br2 N O5

InChI:

InChI=1S/C23H23Br2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,21,23,26-30H,8-9,12H2

InChIKey:

KIRQJXNQGZAKGR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(O)Cc1cc(Br)c(Oc2ccc(O)c(c2)[CH](O)NCCc3ccccc3)c(Br)c1
ACDLabs 10.04	Brc3cc(cc(Br)c3Oc1cc(c(O)cc1)C(O)NCCc2ccccc2)CC(O)O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CCNC(c2cc(ccc2O)Oc3c(cc(cc3Br)CC(O)O)Br)O
CACTVS 3.341	OC(O)Cc1cc(Br)c(Oc2ccc(O)c(c2)[C@@H](O)NCCc3ccccc3)c(Br)c1

Name:

2-[3,5-DIBROMO-4-(4-HYDROXY-3-{HYDROXY[(2-PHENYLETHYL)AMINO]METHYL}PHENOXY)PHENYL]ETHANE-1,1-DIOL;
[3,5-DIBROMO-4-(4-HYDROXY-3-PHENETHYLCARBAMOYL-PHENOXY)-PHENYL]-ACETIC ACID

DrugBank:

DB02106

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).