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Computed Conformation: [1] a-D-Glcp

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Carbohydrate Information

id1
C3DBIDC3DB-000001
Standard InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
Standard InChIKeyWQZGKKKJIJFFOK-DVKNGEFBSA-N
Formpyranose
Conformationnd
WURCSWURCS=1.0/1,0/[22122h|1,5]
WURCSKey
CarbBanka-D-Glcp
GlycoCTa-dglc-HEX-1:5
MSDBa-dglc-HEX-1:5
FormulaC6H12O6
Molecular Weight180.05

Computational Condition

Calculation MethodConformation Search
Calculation ParametersMMFF94S CONFLEX SEL=20.0D0 SEARCH=ENERGY PRECHK TEMP=30.0 GBSA_SOLVENT=WATER
Calculation SoftwareCONFLEX VER.7.A.0910
Number Of Conformer645
Calculation ResultsBoltzmann Population: 41.7375 %
Calculation Chemical Structureshttp://www.glyconavi.org/pub/conflex/Conflex7_Data/MMFF94s/a-D-Glcp/

Registration Information

Registration Date2013 October 17, 17:19:16
Last Date Modified2013 October 17, 17:19:16