BioLiP

PDB

BioLiP

PDB CCD ID:

64L

Number of entries in BioLiP:

Chemical formula:

C18 H17 Br2 N O5

InChI:

InChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)

InChIKey:

VPCSYAVXDAUHLT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CC(C)c1cc(ccc1O)Oc2c(cc(cc2Br)NC(=O)CC(=O)O)Br
ACDLabs 12.01	C(=O)(O)CC(=O)Nc1cc(Br)c(c(c1)Br)Oc2ccc(c(c2)C(C)C)O
CACTVS 3.385	CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(O)=O)cc2Br)ccc1O

Name:

KB2115;
3-({3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}amino)-3-oxopropanoic acid

ChEMBL:

CHEMBL2035874

DrugBank:

DB05035

ZINC:

ZINC000001494227

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).