BioLiP

PDB

BioLiP

PDB CCD ID:

2T7

Number of entries in BioLiP:

Chemical formula:

C18 H16 N2 O5

InChI:

InChI=1S/C18H16N2O5/c1-25-17-7-6-14(20(23)24)8-13(17)11-19-10-12(9-18(21)22)15-4-2-3-5-16(15)19/h2-8,10H,9,11H2,1H3,(H,21,22)

InChIKey:

SPKRNUOKDWWUGW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1Cn2cc(CC(O)=O)c3ccccc23)[N+]([O-])=O
ACDLabs 12.01	[O-][N+](=O)c1cc(c(OC)cc1)Cn3c2ccccc2c(c3)CC(=O)O
OpenEye OEToolkits 1.7.6	COc1ccc(cc1Cn2cc(c3c2cccc3)CC(=O)O)[N+](=O)[O-]

Name:

[1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid

ChEMBL:

CHEMBL3120364

ZINC:

ZINC000098208267

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).