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KH1 : Summary
Code
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KH1
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One-letter code
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X
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Molecule name
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5-(2-{1-[1-(4-ETHYL-4-HYDROXY-HEXYLOXY)-ETHYL]-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE}-ETHYLIDENE)-4-METHYLENE-CYCLOHEXANE-1,3-DIOL
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Systematic names
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Formula
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C29 H48 O4
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Formal charge
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0
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Molecular weight
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460.689 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(OCCCC(O)(CC)CC)C)CCC12)CC(O)C3 |
SMILES
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CACTVS |
3.341 |
CCC(O)(CC)CCCO[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCC(CC)(CCCOC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O |
Canonical SMILES
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CACTVS |
3.341 |
CCC(O)(CC)CCCO[C@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCC(CC)(CCCO[C@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O |
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IUPAC InChI | InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-/m1/s1 |
IUPAC InChI key | KLZOTDOJMRMLDX-YBBVPDDNSA-N |
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wwPDB Information |
Atom count
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81 (33 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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2001-04-17
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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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