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HUB : Summary
Code
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HUB
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One-letter code
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X
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Molecule name
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HUPERZINE B
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Systematic names
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Formula
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C16 H20 N2 O
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Formal charge
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0
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Molecular weight
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256.343 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C1C=CC2=C(N1)CC3C=C(CC24NCCCC34)C |
SMILES
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CACTVS |
3.341 |
CC1=C[CH]2CC3=C(C=CC(=O)N3)[C]4(C1)NCCC[CH]24 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=CC2CC3=C(C=CC(=O)N3)C4(C1)C2CCCN4 |
Canonical SMILES
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CACTVS |
3.341 |
CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@]4(C1)NCCC[C@H]24 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4 |
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IUPAC InChI | InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1 |
IUPAC InChI key | YYWGABLTRMRUIT-HWWQOWPSSA-N |
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wwPDB Information |
Atom count
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39 (19 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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2001-11-07
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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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