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Summary Geometry Related PDB entries

NE6

Summary

Name:	methyl [(1E,5R)-5-{(3S)-3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl}hexylidene]carbamate
Formula:	C23 H31 N O6
Formal charge:	0
Formula weight:	417.495 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	methyl [(1E,5R)-5-{(3S)-3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl}hexylidene]carbamate
OpenEye OEToolkits	1.5.0	methyl (NE)-N-[(5R)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4,6-dioxo-pyran-2-yl]hexylidene]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(\C(=C\C=C(/C)CCC)C)C1C(=O)C=C(OC1=O)C(C)CCC\C=N\C(=O)OC
SMILES_CANONICAL	CACTVS	3.341	CCCC(/C)=C/C=C(C)/C(=O)[C@H]1C(=O)OC(=CC1=O)[C@H](C)CCCC=NC(=O)OC
SMILES	CACTVS	3.341	CCCC(C)=CC=C(C)C(=O)[CH]1C(=O)OC(=CC1=O)[CH](C)CCCC=NC(=O)OC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCC/C(=C/C=C(\C)/C(=O)C1C(=O)C=C(OC1=O)[C@H](C)CCC\C=N\C(=O)OC)/C
SMILES	OpenEye OEToolkits	1.5.0	CCCC(=CC=C(C)C(=O)C1C(=O)C=C(OC1=O)C(C)CCCC=NC(=O)OC)C
InChI	InChI	1.03	InChI=1S/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h11-14,16,20H,6-10H2,1-5H3/b15-11+,17-12+,24-13+/t16-,20?/m1/s1
InChIKey	InChI	1.03	LTDLIPXLSBMTFP-FSAISGGASA-N

221051

PDB entries from 2024-06-12

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