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9BX : Summary
Code
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9BX
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One-letter code
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X
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Molecule name
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3-chloro-4,6-dihydroxy-5-[(2Z,6Z,8E)-11-hydroxy-3,7,11-trimethyl-10-oxododeca-2,6,8-trien-1-yl]-2-methylbenzaldehyde
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Systematic names
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Formula
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C23 H29 Cl O5
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Formal charge
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0
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Molecular weight
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420.926 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
CC(C)(C(\C=C\C(C)=[C@H]CCC(C)=[C@H]Cc1c(c(c(c(c1O)C=O)C)Cl)O)=O)O |
SMILES
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CACTVS |
3.385 |
CC(CCC=C(C)C=CC(=O)C(C)(C)O)=CCc1c(O)c(Cl)c(C)c(C=O)c1O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)C=CC(=O)C(C)(C)O)O)C=O |
Canonical SMILES
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CACTVS |
3.385 |
CC(/CC\C=C(C)/C=C/C(=O)C(C)(C)O)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(c(c(c(c1Cl)O)C/C=C(/C)\CC/C=C(/C)\C=C\C(=O)C(C)(C)O)O)C=O |
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IUPAC InChI | InChI=1S/C23H29ClO5/c1-14(7-6-8-15(2)10-12-19(26)23(4,5)29)9-11-17-21(27)18(13-25)16(3)20(24)22(17)28/h8-10,12-13,27-29H,6-7,11H2,1-5H3/b12-10+,14-9-,15-8- |
IUPAC InChI key | NCZOBEWCFSMGDM-ZTAYFTFOSA-N |
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wwPDB Information |
Atom count
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58 (29 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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2018-03-08
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Last modified at
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2018-09-21
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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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