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M5Z : Summary
Code
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M5Z
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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-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha-D-glucopyranoside
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Systematic names
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Formula
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C32 H53 N5 O14
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Formal charge
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0
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Molecular weight
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731.788 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O4C(OC3C(N)CC(N)C(O)C3OC2OC(CO)C(OC1OC(CN)C(O)C(O)C1N)C2O)C(N)C(O)C5OC(OCC45)CCc6ccccc6 |
SMILES
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CACTVS |
3.370 |
NC[CH]1O[CH](O[CH]2[CH](CO)O[CH](O[CH]3[CH](O)[CH](N)C[CH](N)[CH]3O[CH]4O[CH]5CO[CH](CCc6ccccc6)O[CH]5[CH](O)[CH]4N)[CH]2O)[CH](N)[CH](O)[CH]1O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)CCC2OCC3C(O2)C(C(C(O3)OC4C(CC(C(C4OC5C(C(C(O5)CO)OC6C(C(C(C(O6)CN)O)O)N)O)O)N)N)N)O |
Canonical SMILES
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CACTVS |
3.370 |
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@@H]5CO[C@@H](CCc6ccccc6)O[C@H]5[C@H](O)[C@H]4N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)CC[C@@H]2OC[C@@H]3[C@@H](O2)[C@@H]([C@H]([C@H](O3)O[C@@H]4[C@H](C[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)CN)O)O)N)O)O)N)N)N)O |
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IUPAC InChI | InChI=1S/C32H53N5O14/c33-9-15-22(40)23(41)19(36)30(45-15)50-27-16(10-38)46-32(25(27)43)51-29-21(39)13(34)8-14(35)26(29)49-31-20(37)24(42)28-17(47-31)11-44-18(48-28)7-6-12-4-2-1-3-5-12/h1-5,13-32,38-43H,6-11,33-37H2/t13-,14+,15+,16-,17-,18-,19-,20-,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+/m1/s1 |
IUPAC InChI key | JVOSAEIJIXVWJU-TZWNKDFKSA-N |
Has sub-components |
04O
,
CYY
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BDR
,
IDG
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wwPDB Information |
Atom count
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104 (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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2012-07-26
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Last modified at
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2013-08-02
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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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