BioLiP

PDB

BioLiP

PDB CCD ID:

FYM

Number of entries in BioLiP:

Chemical formula:

C27 H28 N2 O7

InChI:

InChI=1S/C27H28N2O7/c1-29(14-18-5-4-6-22(34-3)25(18)27(31)32)15-19-11-23-24(36-16-35-23)12-21(19)26(30)28-13-17-7-9-20(33-2)10-8-17/h4-12H,13-16H2,1-3H3,(H,28,30)(H,31,32)

InChIKey:

ROSKQERDRZMWLB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(CNC(=O)c2cc3OCOc3cc2CN(C)Cc4cccc(OC)c4C(O)=O)cc1
ACDLabs 12.01	O=C(O)c1c(OC)cccc1CN(C)Cc2c(cc3OCOc3c2)C(=O)NCc4ccc(OC)cc4
OpenEye OEToolkits 1.9.2	CN(Cc1cccc(c1C(=O)O)OC)Cc2cc3c(cc2C(=O)NCc4ccc(cc4)OC)OCO3

Name:

2-methoxy-6-[[[6-[(4-methoxyphenyl)methylcarbamoyl]-1,3-benzodioxol-5-yl]methyl-methyl-amino]methyl]benzoic acid

ZINC:

ZINC000095921392

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).