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SDN : Summary
Code
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SDN
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One-letter code
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X
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Molecule name
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[(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid
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Synonyms
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4,10-dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naphtho-[2,3-c]-pyran-3-(S)-acetic acid
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Systematic names
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Formula
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C16 H14 O5
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Formal charge
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0
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Molecular weight
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286.279 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C2c1c(O)cccc1C=C3C2=C(OC(C3)CC(=O)O)C |
SMILES
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CACTVS |
3.341 |
CC1=C2C(=Cc3cccc(O)c3C2=O)C[CH](CC(O)=O)O1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=C2C(=Cc3cccc(c3C2=O)O)CC(O1)CC(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
CC1=C2C(=Cc3cccc(O)c3C2=O)C[C@@H](CC(O)=O)O1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=C2C(=Cc3cccc(c3C2=O)O)C[C@H](O1)CC(=O)O |
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IUPAC InChI | InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/t11-/m0/s1 |
IUPAC InChI key | HHXSOTFPYPQSBU-NSHDSACASA-N |
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wwPDB Information |
Atom count
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35 (21 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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2007-11-30
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Last modified at
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2021-03-13
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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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