BioLiP

PDB

BioLiP

PDB CCD ID:

A1AO6

Number of entries in BioLiP:

Chemical formula:

C24 H21 F N2 O4

InChI:

InChI=1S/C24H21FN2O4/c1-26(24(30)31-2)14-20-18-8-3-4-9-21(18)27(22(20)23(28)29)13-16-7-5-6-15-10-11-17(25)12-19(15)16/h3-12H,13-14H2,1-2H3,(H,28,29)

InChIKey:

YLUUQYXBGGRPTJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(OC)N(C)Cc1c2ccccc2n(Cc2cccc3ccc(F)cc32)c1C(=O)O
OpenEye OEToolkits 2.0.7	CN(Cc1c2ccccc2n(c1C(=O)O)Cc3cccc4c3cc(cc4)F)C(=O)OC
CACTVS 3.385	COC(=O)N(C)Cc1c2ccccc2n(Cc3cccc4ccc(F)cc34)c1C(O)=O

Name:

1-[(7-fluoronaphthalen-1-yl)methyl]-3-{[(methoxycarbonyl)(methyl)amino]methyl}-1H-indole-2-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).