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V71 : Summary
Code
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V71
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One-letter code
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X
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Molecule name
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(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactopyranoside
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Systematic names
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Formula
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C12 H25 F N4 O5
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Formal charge
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0
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Molecular weight
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324.349 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C1(C(C(O)C(C(CN)O1)F)N)OC2C(C(O)C(N)CC2N)O |
SMILES
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CACTVS |
3.385 |
NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O)[CH]2O)[CH](N)[CH](O)[CH]1F |
SMILES
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OpenEye OEToolkits |
1.9.2 |
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)F)O)N)O)O)N |
Canonical SMILES
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CACTVS |
3.385 |
NC[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 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
C1[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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IUPAC InChI | InChI=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 |
IUPAC InChI key | CRXNRBKQEXVRGM-RMDUJVAESA-N |
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wwPDB Information |
Atom count
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47 (22 without Hydrogen)
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Polymer type
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Saccharide
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Type description
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D-saccharide
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Type code
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ATOMS
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2015-06-17
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Last modified at
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2020-07-17
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Status
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Released
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Obsoleted
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Not Assigned
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