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Summary Geometry Related PDB entries

A1BU1

Summary

Name:	1,4-anhydro-2,3-dideoxy-5-O-[2-(4-fluorobenzoyl)benzoyl]-2-(hydroxymethyl)-D-threo-pentitol
Formula:	C20 H19 F O5
Formal charge:	0
Formula weight:	358.36 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	1,4-anhydro-2,3-dideoxy-5-O-[2-(4-fluorobenzoyl)benzoyl]-2-(hydroxymethyl)-D-threo-pentitol
OpenEye OEToolkits	3.1.0.0	[(2~{S},4~{R})-4-(hydroxymethyl)oxolan-2-yl]methyl 2-(4-fluorophenyl)carbonylbenzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC1CC(COC(=O)c2ccccc2C(=O)c2ccc(F)cc2)OC1
InChI	InChI	1.06	InChI=1S/C20H19FO5/c21-15-7-5-14(6-8-15)19(23)17-3-1-2-4-18(17)20(24)26-12-16-9-13(10-22)11-25-16/h1-8,13,16,22H,9-12H2/t13-,16+/m1/s1
InChIKey	InChI	1.06	QZNGZKSNLLXUDP-CJNGLKHVSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H]1CO[C@H](COC(=O)c2ccccc2C(=O)c3ccc(F)cc3)C1
SMILES	CACTVS	3.385	OC[CH]1CO[CH](COC(=O)c2ccccc2C(=O)c3ccc(F)cc3)C1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)C(=O)c2ccc(cc2)F)C(=O)OC[C@@H]3C[C@@H](CO3)CO
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)C(=O)c2ccc(cc2)F)C(=O)OCC3CC(CO3)CO

248335

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