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BioLiP

PDB CCD ID: RXC
Number of entries in BioLiP: 2
Chemical formula: C19 H13 Cl N2 O6
InChI: InChI=1S/C19H13ClN2O6/c1-9(23)28-16(10-4-2-5-11(20)8-10)19(27)21-13-7-3-6-12-14(13)15(24)18(26)22-17(12)25/h2-8,16H,1H3,(H,21,27)(H,22,25,26)/t16-/m0/s1
InChIKey: OVSAMUIBGQSLDC-INIZCTEOSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc1cccc(c1)C(OC(=O)C)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O
CACTVS 3.341CC(=O)O[CH](C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3cccc(Cl)c3
OpenEye OEToolkits 1.5.0CC(=O)OC(c1cccc(c1)Cl)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O
OpenEye OEToolkits 1.5.0CC(=O)O[C@@H](c1cccc(c1)Cl)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O
CACTVS 3.341CC(=O)O[C@H](C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3cccc(Cl)c3
Name:(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate
DrugBank: DB08498
ZINC: ZINC000039127174
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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