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- ChemComp-V71: (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-... -

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Basic information

EntryDatabase: PDB chemical components / ID: V71
NameName: (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactopyranoside
Synonyms: (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactoside;

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Chemical information

Composition
Formula: C12H25FN4O5 / Number of atoms: 47 / Formula weight: 324.349 / Formal charge: 0
Others

5bws
PDB Unreleased entry

Type: D-saccharide / PDB classification: ATOMS / Three letter code: V71 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BWS
History
Create componentJun 17, 2015
Initial releaseJun 22, 2016
Other modificationJul 3, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / Nikkaji / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C1(C(C(O)C(C(CN)O1)F)N)OC2C(C(O)C(N)CC2N)O
CACTVS 3.385NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O)[CH]2O)[CH](N)[CH](O)[CH]1F
OpenEye OEToolkits 1.9.2C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)F)O)N)O)O)N

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SMILES CANONICAL

CACTVS 3.385NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@H]1F
OpenEye OEToolkits 1.9.2C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CN)F)O)N)O)O)N

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InChI

InChI 1.03InChI=1S/C12H25FN4O5/c13-6-5(2-14)21-12(7(17)9(6)19)22-11-4(16)1-3(15)8(18)10(11)20/h3-12,18-20H,1-2,14-17H2/t3-,4+,5-,6+,7-,8+,9+,10-,11-,12-/m1/s1

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InChIKey

InChI 1.03CRXNRBKQEXVRGM-RMDUJVAESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactopyranoside
OpenEye OEToolkits 1.9.2(1S,2R,3R,4S,6R)-3-[(2S,3R,4R,5R,6R)-6-(aminomethyl)-3-azanyl-5-fluoranyl-4-oxidanyl-oxan-2-yl]oxy-4,6-bis(azanyl)cyclo

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PDB entries

Showing all 1 items

PDB-6jbf:
Crystal structure of the bacterial ribosomal decoding site in complex with 4'-deoxy-4'-fluoro neamine analog (axial 4'-F)

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