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LH9 : Summary
Code
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LH9
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One-letter code
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X
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Molecule name
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[(2~{S})-2,3-bis(oxidanyl)propyl] heptadec-9-enoate
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Systematic names
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Formula
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C20 H38 O4
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Formal charge
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0
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Molecular weight
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342.513 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCCCCCC=CCCCCCCCC(=O)OCC(CO)O |
Canonical SMILES
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CACTVS |
3.385 |
CCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCCCCCC=CCCCCCCCC(=O)OC[C@H](CO)O |
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IUPAC InChI | InChI=1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h8-9,19,21-22H,2-7,10-18H2,1H3/t19-/m0/s1 |
IUPAC InChI key | NXAQGVNJNZDCNZ-IBGZPJMESA-N |
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wwPDB Information |
Atom count
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62 (24 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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2020-09-11
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Last modified at
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2020-12-11
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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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