9BL

methyl (2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,6-dimethylocta-2,6-dienoate

Created:	2018-03-08
Last modified:	2018-09-26

Find Related PDB Entry
1 entries where 9BL is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	6

2D diagram of 9BL

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	methyl (2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,6-dimethylocta-2,6-dienoate
Systematic Name (OpenEye OEToolkits)	methyl (2~{E},6~{E})-8-[3-chloranyl-5-methanoyl-4-methyl-2,6-bis(oxidanyl)phenyl]-2,6-dimethyl-octa-2,6-dienoate
Formula	C₁₉ H₂₃ Cl O₅
Molecular Weight	366.836
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COC(=O)C(C)=[C@H]CCC(=[C@H]Cc1c(c(C=O)c(C)c(Cl)c1O)O)C
SMILES	CACTVS	3.385	COC(=O)C(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O
SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)C(=O)OC)O)C=O
Canonical SMILES	CACTVS	3.385	COC(=O)/C(C)=C/CC\C(C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C=C(\C)/C(=O)OC)O)C=O
InChI	InChI	1.03	InChI=1S/C19H23ClO5/c1-11(6-5-7-12(2)19(24)25-4)8-9-14-17(22)15(10-21)13(3)16(20)18(14)23/h7-8,10,22-23H,5-6,9H2,1-4H3/b11-8+,12-7+
InChIKey	InChI	1.03	MGCXWBJRVAUHQF-NFLJZBCPSA-N

Related Resource References

Resource Name	Reference
PubChem	72196240

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.