BioLiP

PDB

BioLiP

PDB CCD ID:

D0T

Number of entries in BioLiP:

Chemical formula:

C29 H30 N2 O7

InChI:

InChI=1S/C29H30N2O7/c1-31(16-20-9-5-6-10-23(20)28(34)30-15-19-7-3-2-4-8-19)17-21-11-13-24-27(26(21)29(35)36)37-18-22(38-24)12-14-25(32)33/h2-11,13,22H,12,14-18H2,1H3,(H,30,34)(H,32,33)(H,35,36)/t22-/m0/s1

InChIKey:

RDFKANMJCXGBBA-QFIPXVFZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(NCc1ccccc1)c2ccccc2CN(C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O
CACTVS 3.385	CN(Cc1ccccc1C(=O)NCc2ccccc2)Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O
OpenEye OEToolkits 1.7.6	CN(Cc1ccccc1C(=O)NCc2ccccc2)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O
CACTVS 3.385	CN(Cc1ccccc1C(=O)NCc2ccccc2)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O
OpenEye OEToolkits 1.7.6	CN(Cc1ccccc1C(=O)NCc2ccccc2)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O

Name:

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

ZINC:

ZINC000098208779

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).