BioLiP

PDB

BioLiP

PDB CCD ID:

RXB

Number of entries in BioLiP:

Chemical formula:

C19 H14 N2 O6

InChI:

InChI=1S/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)/t16-/m0/s1

InChIKey:

NKBDSMREMMRFSI-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=O)O[C@@H](c1ccccc1)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O
CACTVS 3.341	CC(=O)O[C@H](C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3ccccc3
CACTVS 3.341	CC(=O)O[CH](C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3ccccc3
OpenEye OEToolkits 1.5.0	CC(=O)OC(c1ccccc1)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O
ACDLabs 10.04	O=C(OC(c1ccccc1)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O)C

Name:

(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate

DrugBank:

DB08497

ZINC:

ZINC000013683220

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).