Chemical Components in the PDB

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9BU : Summary

Code

9BU

One-letter code

X

Molecule name

(2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethylocta-2,6-dien-1-yl 2-methylpropanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethylocta-2,6-dien-1-yl 2-methylpropanoate
OpenEye OEToolkits 2.0.6 [(2~{E},6~{E})-8-[3-chloranyl-5-methanoyl-4-methyl-2,6-bis(oxidanyl)phenyl]-3,6-dimethyl-octa-2,6-dienyl] 2-methylpropanoate

Formula

C22 H29 Cl O5

Formal charge

0

Molecular weight

408.916 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C(=O)OC[C@H]=C(C)CC\C(=C\Cc1c(c(C=O)c(C)c(Cl)c1O)O)C
SMILES CACTVS 3.385 CC(C)C(=O)OCC=C(C)CCC(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(=CCOC(=O)C(C)C)C)O)C=O
Canonical SMILES CACTVS 3.385 CC(C)C(=O)OC\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/COC(=O)C(C)C)/C)O)C=O

IUPAC InChI

InChI=1S/C22H29ClO5/c1-13(2)22(27)28-11-10-15(4)7-6-14(3)8-9-17-20(25)18(12-24)16(5)19(23)21(17)26/h8,10,12-13,25-26H,6-7,9,11H2,1-5H3/b14-8+,15-10+

IUPAC InChI key

CDSDGHDLPGSGAB-UYSZGSBFSA-N
9BU

wwPDB Information

Atom count

57 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-08

Last modified at

2018-09-21

Status

Released

Obsoleted

Not Assigned