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WOF : Summary
Code ![](/pdbe/static/images/help.png)
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WOF
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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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8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(methylamino)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline
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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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C23 H29 N7 O6 S
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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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531.585 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 |
12.01 |
O=C(O)C1OC(C(O)C(O)C1O)N1CCN(CC1)c1nnnc2c1sc1nc(NC)c3CCCCc3c12 |
SMILES
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CACTVS |
3.385 |
CNc1nc2sc3c(nnnc3c2c4CCCCc14)N5CCN(CC5)[CH]6O[CH]([CH](O)[CH](O)[CH]6O)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CNc1c2c(c3c4c(c(nnn4)N5CCN(CC5)C6C(C(C(C(O6)C(=O)O)O)O)O)sc3n1)CCCC2 |
Canonical SMILES
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CACTVS |
3.385 |
CNc1nc2sc3c(nnnc3c2c4CCCCc14)N5CCN(CC5)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CNc1c2c(c3c4c(c(nnn4)N5CCN(CC5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)sc3n1)CCCC2 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H29N7O6S/c1-24-19-11-5-3-2-4-10(11)12-13-18(37-21(12)25-19)20(27-28-26-13)29-6-8-30(9-7-29)22-16(33)14(31)15(32)17(36-22)23(34)35/h14-17,22,31-33H,2-9H2,1H3,(H,24,25)(H,34,35)/t14-,15-,16+,17-,22+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DSFGEPIJIZKUTO-YSVRDODPSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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66 (37 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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2023-10-09
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Last modified at ![](/pdbe/static/images/help.png)
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2024-07-19
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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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