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Summary Geometry Related PDB entries

049

Summary

Name:	2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phenyl-D-xylitol
Formula:	C14 H19 N O3
Formal charge:	0
Formula weight:	249.306 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phenyl-D-xylitol
OpenEye OEToolkits	1.7.6	N-[(1R,2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxidanyl-3-phenyl-propan-2-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C(O)C1(OC1)C)Cc2ccccc2)C
InChI	InChI	1.03	InChI=1S/C14H19NO3/c1-10(16)15-12(13(17)14(2)9-18-14)8-11-6-4-3-5-7-11/h3-7,12-13,17H,8-9H2,1-2H3,(H,15,16)/t12-,13+,14+/m0/s1
InChIKey	InChI	1.03	JMHXNXJFBFTKHQ-BFHYXJOUSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@]2(C)CO2
SMILES	CACTVS	3.370	CC(=O)N[CH](Cc1ccccc1)[CH](O)[C]2(C)CO2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(=O)N[C@@H](Cc1ccccc1)[C@H]([C@]2(CO2)C)O
SMILES	OpenEye OEToolkits	1.7.6	CC(=O)NC(Cc1ccccc1)C(C2(CO2)C)O

222415

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