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S55 : Summary
Code ![](/pdbe/static/images/help.png)
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S55
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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METHYL (2S,3R,4S)-3-ETHYL-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-[(1S)-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLIN-1-YLMETHYL]-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C27 H36 N2 O9
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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532.583 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(OC)C2=COC(OC1OC(C(O)C(O)C1O)CO)C(CC)C2CC5c4nc3ccccc3c4CCN5 |
SMILES
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CACTVS |
3.341 |
CC[CH]1[CH](C[CH]2NCCc3c2[nH]c4ccccc34)C(=CO[CH]1O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)C(=O)OC |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC3c4c(c5ccccc5[nH]4)CCN3 |
Canonical SMILES
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CACTVS |
3.341 |
CC[C@@H]1[C@H](C[C@@H]2NCCc3c2[nH]c4ccccc34)C(=CO[C@H]1O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)OC |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)C[C@H]3c4c(c5ccccc5[nH]4)CCN3 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H36N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h4-7,12-13,16,19-20,22-24,26-33H,3,8-11H2,1-2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HZZMXWZOTXPILK-NTXHKPOFSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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74 (38 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2007-01-26
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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