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Summary Geometry Related PDB entries

Y10

Summary

Name:	(E,2R,3R,4S,5R)-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
Formula:	C21 H31 N O5
Formal charge:	0
Formula weight:	377.475 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R,3R,4S,5R,6E)-N-(2,3-dihydro-1H-inden-2-yl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (non-preferred name)
OpenEye OEToolkits	1.7.6	(E,2R,3R,4S,5R)-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC2Cc1ccccc1C2)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C
InChI	InChI	1.03	InChI=1S/C21H31NO5/c1-21(2,3)10-9-16(23)17(24)18(25)19(27-4)20(26)22-15-11-13-7-5-6-8-14(13)12-15/h5-10,15-19,23-25H,11-12H2,1-4H3,(H,22,26)/b10-9+/t16-,17+,18-,19-/m1/s1
InChIKey	InChI	1.03	XTHOIFAGDPGJPZ-PQQJDVFMSA-N
SMILES_CANONICAL	CACTVS	3.370	CO[C@H]([C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)NC1Cc2ccccc2C1
SMILES	CACTVS	3.370	CO[CH]([CH](O)[CH](O)[CH](O)C=CC(C)(C)C)C(=O)NC1Cc2ccccc2C1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)NC1Cc2ccccc2C1)OC)O)O)O
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)C=CC(C(C(C(C(=O)NC1Cc2ccccc2C1)OC)O)O)O

222415

PDB entries from 2024-07-10

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