BioLiP

PDB

BioLiP

PDB CCD ID:

A1AOT

Number of entries in BioLiP:

Chemical formula:

C25 H23 F N2 O4

InChI:

InChI=1S/C25H23FN2O4/c1-3-32-25(31)27(2)15-21-20-13-18(26)11-12-22(20)28(23(21)24(29)30)14-17-9-6-8-16-7-4-5-10-19(16)17/h4-13H,3,14-15H2,1-2H3,(H,29,30)

InChIKey:

XWRQNSCQHBELPO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)N(C)Cc1c2cc(ccc2n(c1C(=O)O)Cc3cccc4c3cccc4)F
ACDLabs 12.01	O=C(OCC)N(C)Cc1c2cc(F)ccc2n(Cc2cccc3ccccc32)c1C(=O)O
CACTVS 3.385	CCOC(=O)N(C)Cc1c2cc(F)ccc2n(Cc3cccc4ccccc34)c1C(O)=O

Name:

3-{[(ethoxycarbonyl)(methyl)amino]methyl}-5-fluoro-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).