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Summary Geometry Related PDB entries

AT5

Summary

Name:	3-[(2S,4S,5R)-5,6-DICHLORO-2,4-DIMETHYL-1-OXOHEXYL]-4-HYDROXY-5,6-DIMETHOXY-2(1H)-PYRIDINONE
Synonyms:	ATPENIN A5 AA5
Formula:	C15 H21 Cl2 N O5
Formal charge:	0
Formula weight:	366.237 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-[(2S,4S,5R)-5,6-dichloro-2,4-dimethylhexanoyl]-4-hydroxy-5,6-dimethoxypyridin-2(1H)-one
OpenEye OEToolkits	1.5.0	3-[(2S,4S,5R)-5,6-dichloro-2,4-dimethyl-hexanoyl]-4-hydroxy-5,6-dimethoxy-1H-pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(C1=C(O)C(OC)=C(OC)NC1=O)C(C)CC(C)C(Cl)CCl
SMILES_CANONICAL	CACTVS	3.341	COC1=C(OC)C(=C(C(=O)N1)C(=O)[C@@H](C)C[C@H](C)[C@@H](Cl)CCl)O
SMILES	CACTVS	3.341	COC1=C(OC)C(=C(C(=O)N1)C(=O)[CH](C)C[CH](C)[CH](Cl)CCl)O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@@H](C[C@H](C)C(=O)C1=C(C(=C(NC1=O)OC)OC)O)[C@H](CCl)Cl
SMILES	OpenEye OEToolkits	1.5.0	CC(CC(C)C(=O)C1=C(C(=C(NC1=O)OC)OC)O)C(CCl)Cl
InChI	InChI	1.03	InChI=1S/C15H21Cl2NO5/c1-7(9(17)6-16)5-8(2)11(19)10-12(20)13(22-3)15(23-4)18-14(10)21/h7-9H,5-6H2,1-4H3,(H2,18,20,21)/t7-,8-,9-/m0/s1
InChIKey	InChI	1.03	OVULNOOPECCZRG-CIUDSAMLSA-N

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건을2024-07-17부터공개중

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