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BioLiP

PDB CCD ID: RXB
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)O[C@@H](c1ccccc1)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O
CACTVS 3.341CC(=O)O[C@H](C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3ccccc3
CACTVS 3.341CC(=O)O[CH](C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3ccccc3
OpenEye OEToolkits 1.5.0CC(=O)OC(c1ccccc1)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O
ACDLabs 10.04O=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, Peter L 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).

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