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Summary Geometry Related PDB entries

RXC

Summary

Name:	(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate
Formula:	C19 H13 Cl N2 O6
Formal charge:	0
Formula weight:	400.769 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cccc(c1)C(OC(=O)C)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O
SMILES_CANONICAL	CACTVS	3.341	CC(=O)O[C@H](C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3cccc(Cl)c3
SMILES	CACTVS	3.341	CC(=O)O[CH](C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3cccc(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(=O)O[C@@H](c1cccc(c1)Cl)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O
SMILES	OpenEye OEToolkits	1.5.0	CC(=O)OC(c1cccc(c1)Cl)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O
InChI	InChI	1.03	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	InChI	1.03	OVSAMUIBGQSLDC-INIZCTEOSA-N

222415

PDB entries from 2024-07-10

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