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Summary Geometry Related PDB entries

RXB

Summary

Name:	(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate
Formula:	C19 H14 N2 O6
Formal charge:	0
Formula weight:	366.324 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate
OpenEye OEToolkits	1.5.0	[(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC(c1ccccc1)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O)C
SMILES_CANONICAL	CACTVS	3.341	CC(=O)O[C@H](C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3ccccc3
SMILES	CACTVS	3.341	CC(=O)O[CH](C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(=O)O[C@@H](c1ccccc1)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O
SMILES	OpenEye OEToolkits	1.5.0	CC(=O)OC(c1ccccc1)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O
InChI	InChI	1.03	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	InChI	1.03	NKBDSMREMMRFSI-INIZCTEOSA-N

222415

數據於2024-07-10公開中

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