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RDC : Summary
Code
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RDC
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One-letter code
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X
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Molecule name
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RADICICOL
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Synonyms
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MONORDEN
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Systematic names
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Formula
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C18 H17 Cl O6
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Formal charge
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0
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Molecular weight
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364.777 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C2C=CC=CC3OC3CC(OC(=O)c1c(O)cc(O)c(Cl)c1C2)C |
SMILES
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CACTVS |
3.341 |
C[CH]1C[CH]2O[CH]2C=CC=CC(=O)Cc3c(Cl)c(O)cc(O)c3C(=O)O1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1CC2C(O2)C=CC=CC(=O)Cc3c(c(cc(c3Cl)O)O)C(=O)O1 |
Canonical SMILES
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CACTVS |
3.341 |
C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc3c(Cl)c(O)cc(O)c3C(=O)O1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@@H]1C[C@@H]2[C@H](O2)\C=C/C=C/C(=O)Cc3c(c(cc(c3Cl)O)O)C(=O)O1 |
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IUPAC InChI | InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1 |
IUPAC InChI key | WYZWZEOGROVVHK-GTMNPGAYSA-N |
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wwPDB Information |
Atom count
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42 (25 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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1999-07-08
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Last modified at
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2020-06-17
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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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