BioLiP

PDB

BioLiP

PDB CCD ID:

VE6

Number of entries in BioLiP:

Chemical formula:

C16 H10 Br N O4

InChI:

InChI=1S/C16H10BrNO4/c17-9-1-6-14-12(7-9)13(15(20)16(21)22)8-18(14)10-2-4-11(19)5-3-10/h1-8,19H,(H,21,22)

InChIKey:

NEGBLGBTHUZBGM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1n2cc(c3c2ccc(c3)Br)C(=O)C(=O)O)O
CACTVS 3.385	Oc1ccc(cc1)n2cc(C(=O)C(O)=O)c3cc(Br)ccc23

Name:

2-[5-bromanyl-1-(4-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid;
2-(5-bromo-1-(4-hydroxyphenyl)-1H-indol-3-yl)-2-oxoacetic acid

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).