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8MM : Summary
Code
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8MM
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One-letter code
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X
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Molecule name
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(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-(acetylamino)-6-amino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside
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Systematic names
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Formula
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C21 H41 N5 O8
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Formal charge
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0
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Molecular weight
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491.579 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C1CC(OC(C1NC(C)=O)OC3C(C(OC2C(O)C(NC)C(C)(O)CO2)C(CC3N)N)O)CN |
SMILES
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CACTVS |
3.385 |
CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH](CN)CC[CH]3NC(C)=O)[CH]2O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(=O)NC1CCC(OC1OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)CN |
Canonical SMILES
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CACTVS |
3.385 |
CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3NC(C)=O)[C@@H]2O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(=O)N[C@@H]1CC[C@H](O[C@@H]1O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)CN |
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IUPAC InChI | InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1 |
IUPAC InChI key | RLGSXXMFPPOROB-JOYMZIHVSA-N |
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wwPDB Information |
Atom count
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75 (34 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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2017-02-28
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Last modified at
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2021-03-01
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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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