BioLiP

PDB

BioLiP

PDB CCD ID:

YXA

Number of entries in BioLiP:

Chemical formula:

C15 H12 Br N O3

InChI:

InChI=1S/C15H12BrNO3/c1-9-13(15(18)19)7-12(20-9)8-17-5-4-10-2-3-11(16)6-14(10)17/h2-7H,8H2,1H3,(H,18,19)

InChIKey:

XCOVJISMCVGULK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OC(=O)c1cc(Cn2ccc3ccc(Br)cc32)oc1C
CACTVS 3.385	Cc1oc(Cn2ccc3ccc(Br)cc23)cc1C(O)=O
OpenEye OEToolkits 2.0.7	Cc1c(cc(o1)Cn2ccc3c2cc(cc3)Br)C(=O)O

Name:

5-[(6-bromo-1H-indol-1-yl)methyl]-2-methylfuran-3-carboxylic 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).