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SHY : Summary
Code
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SHY
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One-letter code
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X
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Molecule name
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4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE
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Systematic names
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Formula
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C24 H24 N4 O5
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Formal charge
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0
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Molecular weight
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448.471 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C1N(C(=O)C4C1C(c2ccc(C(=[N@H])N)cc2)N3CC(O)CC34)Cc5ccc6OCOc6c5 |
SMILES
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CACTVS |
3.341 |
NC(=N)c1ccc(cc1)[CH]2[CH]3[CH]([CH]4C[CH](O)CN24)C(=O)N(Cc5ccc6OCOc6c5)C3=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
[H]N=C(c1ccc(cc1)C2C3C(C4N2CC(C4)O)C(=O)N(C3=O)Cc5ccc6c(c5)OCO6)N |
Canonical SMILES
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CACTVS |
3.341 |
NC(=N)c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@@H]4C[C@@H](O)CN24)C(=O)N(Cc5ccc6OCOc6c5)C3=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
[H]/N=C(\c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@H]4[N@@]2C[C@@H](C4)O)C(=O)N(C3=O)Cc5ccc6c(c5)OCO6)/N |
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IUPAC InChI | InChI=1S/C24H24N4O5/c25-22(26)14-4-2-13(3-5-14)21-20-19(16-8-15(29)10-27(16)21)23(30)28(24(20)31)9-12-1-6-17-18(7-12)33-11-32-17/h1-7,15-16,19-21,29H,8-11H2,(H3,25,26)/t15-,16+,19+,20+,21+/m1/s1 |
IUPAC InChI key | CETLUACQMGBMFH-ZALSBGIRSA-N |
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wwPDB Information |
Atom count
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57 (33 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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2004-05-24
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Last modified at
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2011-06-04
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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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