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Summary Geometry Related PDB entries

SS7

Summary

Name:	4-{[(2S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]oxy}-3,5-dimethylphenyl acetate
Formula:	C21 H21 N O5
Formal charge:	0
Formula weight:	367.395 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{[(2S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]oxy}-3,5-dimethylphenyl acetate
OpenEye OEToolkits	1.7.6	[4-[(2S)-2-[1,3-bis(oxidanylidene)isoindol-2-yl]propoxy]-3,5-dimethyl-phenyl] ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Oc3cc(c(OCC(N2C(=O)c1ccccc1C2=O)C)c(c3)C)C)C
InChI	InChI	1.03	InChI=1S/C21H21NO5/c1-12-9-16(27-15(4)23)10-13(2)19(12)26-11-14(3)22-20(24)17-7-5-6-8-18(17)21(22)25/h5-10,14H,11H2,1-4H3/t14-/m0/s1
InChIKey	InChI	1.03	UICXIWCGDWFHDK-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](COc1c(C)cc(OC(C)=O)cc1C)N2C(=O)c3ccccc3C2=O
SMILES	CACTVS	3.385	C[CH](COc1c(C)cc(OC(C)=O)cc1C)N2C(=O)c3ccccc3C2=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(cc(c1OC[C@H](C)N2C(=O)c3ccccc3C2=O)C)OC(=O)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(cc(c1OCC(C)N2C(=O)c3ccccc3C2=O)C)OC(=O)C

223532

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