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Summary Geometry Related PDB entries

DEO

Summary

Name:	2-[2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL]-4-(4'-ETHOXY-1,1'-BIPHENYL-4-YL)-4-OXOBUTANOIC ACID
Formula:	C28 H25 N O6
Formal charge:	0
Formula weight:	471.501 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-2-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]-4-(4'-ethoxybiphenyl-4-yl)-4-oxobutanoic acid
OpenEye OEToolkits	1.5.0	(2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-[4-(4-ethoxyphenyl)phenyl]-4-oxo-butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c2ccc(c1ccc(OCC)cc1)cc2)CC(C(=O)O)CCN4C(=O)c3ccccc3C4=O
SMILES_CANONICAL	CACTVS	3.341	CCOc1ccc(cc1)c2ccc(cc2)C(=O)C[C@H](CCN3C(=O)c4ccccc4C3=O)C(O)=O
SMILES	CACTVS	3.341	CCOc1ccc(cc1)c2ccc(cc2)C(=O)C[CH](CCN3C(=O)c4ccccc4C3=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCOc1ccc(cc1)c2ccc(cc2)C(=O)C[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	CCOc1ccc(cc1)c2ccc(cc2)C(=O)CC(CCN3C(=O)c4ccccc4C3=O)C(=O)O
InChI	InChI	1.03	InChI=1S/C28H25NO6/c1-2-35-22-13-11-19(12-14-22)18-7-9-20(10-8-18)25(30)17-21(28(33)34)15-16-29-26(31)23-5-3-4-6-24(23)27(29)32/h3-14,21H,2,15-17H2,1H3,(H,33,34)/t21-/m0/s1
InChIKey	InChI	1.03	AQYSXARQCHHHLK-NRFANRHFSA-N

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PDB entries from 2024-08-14

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