BioLiP

PDB

BioLiP

PDB CCD ID:

A1AO0

Number of entries in BioLiP:

Chemical formula:

C23 H19 F N2 O4

InChI:

InChI=1S/C23H19FN2O4/c1-30-23(29)25-12-19-18-11-16(24)9-10-20(18)26(21(19)22(27)28)13-15-7-4-6-14-5-2-3-8-17(14)15/h2-11H,12-13H2,1H3,(H,25,29)(H,27,28)

InChIKey:

JOPBFPYCHOQJEN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)NCc1c2cc(F)ccc2n(Cc3cccc4ccccc34)c1C(O)=O
OpenEye OEToolkits 2.0.7	COC(=O)NCc1c2cc(ccc2n(c1C(=O)O)Cc3cccc4c3cccc4)F
ACDLabs 12.01	O=C(OC)NCc1c2cc(F)ccc2n(Cc2cccc3ccccc32)c1C(=O)O

Name:

5-fluoro-3-{[(methoxycarbonyl)amino]methyl}-1-[(naphthalen-1-yl)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).