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A1BLU

Summary
Name:(1S,2R,3R,4S,5S)-5-(octylamino)cyclohexane-1,2,3,4-tetrol
Formula:C14 H29 N O4
Formal charge:0
Formula weight:275.384 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(1S,2R,3R,4S,5S)-5-(octylamino)cyclohexane-1,2,3,4-tetrol
OpenEye OEToolkits3.1.0.0(1~{S},2~{R},3~{R},4~{S},5~{S})-5-(octylamino)cyclohexane-1,2,3,4-tetrol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52OC1CC(NCCCCCCCC)C(O)C(O)C1O
InChIInChI1.06InChI=1S/C14H29NO4/c1-2-3-4-5-6-7-8-15-10-9-11(16)13(18)14(19)12(10)17/h10-19H,2-9H2,1H3/t10-,11-,12-,13+,14+/m0/s1
InChIKeyInChI1.06RHYARQYVOMCZDP-QSLWVIQJSA-N
SMILES_CANONICALCACTVS3.385CCCCCCCCN[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
SMILESCACTVS3.385CCCCCCCCN[CH]1C[CH](O)[CH](O)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CCCCCCCCN[C@H]1C[C@@H]([C@H]([C@@H]([C@H]1O)O)O)O
SMILESOpenEye OEToolkits3.1.0.0CCCCCCCCNC1CC(C(C(C1O)O)O)O

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PDB entries from 2026-07-22

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