BioLiP

PDB

BioLiP

PDB CCD ID:

S8Y

Number of entries in BioLiP:

Chemical formula:

C23 H27 N3 O6

InChI:

InChI=1S/C23H27N3O6/c1-23(2,3)25-20(27)18(14-8-6-5-7-9-14)24-22(30)26(4)12-15-10-11-16-19(32-13-31-16)17(15)21(28)29/h5-11,18H,12-13H2,1-4H3,(H,24,30)(H,25,27)(H,28,29)/t18-/m1/s1

InChIKey:

MTAQSNRDDITUHH-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(C)(C)NC(=O)C(c1ccccc1)NC(=O)N(C)Cc2ccc3c(c2C(=O)O)OCO3
CACTVS 3.385	CN(Cc1ccc2OCOc2c1C(O)=O)C(=O)N[CH](C(=O)NC(C)(C)C)c3ccccc3
ACDLabs 12.01	O=C(NC(C)(C)C)C(c1ccccc1)NC(=O)N(C)Cc2ccc3OCOc3c2C(=O)O
OpenEye OEToolkits 1.9.2	CC(C)(C)NC(=O)[C@@H](c1ccccc1)NC(=O)N(C)Cc2ccc3c(c2C(=O)O)OCO3
CACTVS 3.385	CN(Cc1ccc2OCOc2c1C(O)=O)C(=O)N[C@@H](C(=O)NC(C)(C)C)c3ccccc3

Name:

5-[[[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid

ZINC:

ZINC000095920979

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).