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SCM : Summary
Code
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SCM
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One-letter code
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X
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Molecule name
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SPECTINOMYCIN
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Synonyms
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ACTINOSPECTACIN
ESPECTINOMICINA
CHX-3101
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Systematic names
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Formula
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C14 H24 N2 O7
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Formal charge
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0
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Molecular weight
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332.35 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C1C2(OC3C(NC)C(O)C(NC)C(O)C3OC2OC(C1)C)O |
SMILES
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CACTVS |
3.341 |
CN[CH]1[CH](O)[CH](NC)[CH]2O[C]3(O)[CH](O[CH](C)CC3=O)O[CH]2[CH]1O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O |
Canonical SMILES
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CACTVS |
3.341 |
CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O |
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IUPAC InChI | InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 |
IUPAC InChI key | UNFWWIHTNXNPBV-WXKVUWSESA-N |
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wwPDB Information |
Atom count
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47 (23 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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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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2000-08-25
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Last modified at
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2020-05-27
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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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