BioLiP

PDB

BioLiP

PDB CCD ID:

7W6

Number of entries in BioLiP:

Chemical formula:

C20 H17 Br N2 O5

InChI:

InChI=1S/C20H17BrN2O5/c1-11-17(19(26)20(22)27)18-14(6-3-7-15(18)28-10-16(24)25)23(11)9-12-4-2-5-13(21)8-12/h2-8H,9-10H2,1H3,(H2,22,27)(H,24,25)

InChIKey:

ZWWWBZCFNLMLRT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(c2c(n1Cc3cccc(c3)Br)cccc2OCC(=O)O)C(=O)C(=O)N
CACTVS 3.385	Cc1n(Cc2cccc(Br)c2)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O

Name:

2-[1-[(3-bromophenyl)methyl]-2-methyl-3-oxamoyl-indol-4-yl]oxyethanoic 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).