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- ChemComp-XXX: (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: XXX
NameName: (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
Synonyms: (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA

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Chemical information

Composition
Formula: C12H26N4O6 / Number of atoms: 48 / Formula weight: 322.358 / Formal charge: 0
Others

2et8

Type: D-saccharide / PDB classification: ATOMS / Three letter code: XXX / Model coordinates PDB-ID: 2ET8
History
Create componentNov 3, 2005
Modify descriptorJun 4, 2011
Modify synonymsMay 26, 2020
Other modificationJul 3, 2020
Modify nameJul 17, 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 / 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 10.04O(C1C(O)C(O)C(N)CC1N)C2OC(C(O)C(O)C2N)CN
CACTVS 3.341NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O)[CH]2O)[CH](N)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)O)O)N

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SMILES CANONICAL

CACTVS 3.341NC[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]1O
OpenEye OEToolkits 1.5.0C1[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)O)O)N)O)O)N

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InChI

InChI 1.03InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1

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InChIKey

InChI 1.03SYJXFKPQNSDJLI-HKEUSBCWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
OpenEye OEToolkits 1.5.0(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxy-cyclohexyl]oxy-oxane-3,4-diol

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PDB entries

Showing all 7 items

2et8

2f4s

2fcx

5z8k

6e0d

6s0v

7cl6

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