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9PB : Summary
Code 
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9PB
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One-letter code
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X
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Molecule name
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(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-(naphthalen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
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Systematic names
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Formula
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C32 H43 N3 O16
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Formal charge
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0
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Molecular weight
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725.694 Da
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SMILES
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| Type | Program | Version | Descriptor |
|---|
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SMILES
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CACTVS |
3.385 |
OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(COCc5ccc6ccccc6c5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O |
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SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc2cc(ccc2c1)COCc3cn(nn3)C4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)O)O |
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Canonical SMILES
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CACTVS |
3.385 |
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H]([C@@H]3O)n4cc(COCc5ccc6ccccc6c5)nn4)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
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Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc2cc(ccc2c1)COCc3cn(nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O |
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IUPAC InChI | InChI=1S/C32H43N3O16/c36-9-18-21(39)24(42)25(43)31(48-18)51-29-23(41)20(11-38)49-32(27(29)45)50-28-22(40)19(10-37)47-30(26(28)44)35-8-17(33-34-35)13-46-12-14-5-6-15-3-1-2-4-16(15)7-14/h1-8,18-32,36-45H,9-13H2/t18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28+,29+,30-,31+,32+/m1/s1 |
IUPAC InChI key | INTPLNBRTDNBOM-DGUZUYFASA-N |
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wwPDB Information |
Atom count
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94 (51 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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2017-06-20
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Last modified at
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2018-04-27
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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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Protein Data Bank 
