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H0Z : Summary
Code
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H0Z
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One-letter code
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X
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Molecule name
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bicuculline methochloride
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Systematic names
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Formula
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C20 H17 N O6
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Formal charge
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0
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Molecular weight
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367.352 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CN1CCc2cc3OCOc3cc2[CH]1[CH]4OC(=O)c5c6OCOc6ccc45 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CN1CCc2cc3c(cc2C1C4c5ccc6c(c5C(=O)O4)OCO6)OCO3 |
Canonical SMILES
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CACTVS |
3.385 |
CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CN1CCc2cc3c(cc2[C@H]1[C@H]4c5ccc6c(c5C(=O)O4)OCO6)OCO3 |
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IUPAC InChI | InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 |
IUPAC InChI key | IYGYMKDQCDOMRE-ZWKOTPCHSA-N |
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wwPDB Information |
Atom count
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44 (27 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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2018-11-01
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Last modified at
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2018-12-28
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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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