BioLiP

PDB

BioLiP

PDB CCD ID:

G0T

Number of entries in BioLiP:

Chemical formula:

C30 H32 N2 O8

InChI:

InChI=1S/C30H32N2O8/c1-32(16-20-5-3-4-6-24(20)29(35)31-15-19-7-10-22(38-2)11-8-19)17-21-9-13-25-28(27(21)30(36)37)39-18-23(40-25)12-14-26(33)34/h3-11,13,23H,12,14-18H2,1-2H3,(H,31,35)(H,33,34)(H,36,37)/t23-/m0/s1

InChIKey:

HEOWDABLEHTSBE-QHCPKHFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CN(Cc1ccccc1C(=O)NCc2ccc(cc2)OC)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O
ACDLabs 12.01	O=C(NCc1ccc(OC)cc1)c2ccccc2CN(C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O
CACTVS 3.385	COc1ccc(CNC(=O)c2ccccc2CN(C)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O)cc1
OpenEye OEToolkits 1.9.2	CN(Cc1ccccc1C(=O)NCc2ccc(cc2)OC)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O
CACTVS 3.385	COc1ccc(CNC(=O)c2ccccc2CN(C)Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O)cc1

Name:

(2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

ZINC:

ZINC000098208916

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).