Chemical Components in the PDB

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9BR : Summary

Code

9BR

One-letter code

X

Molecule name

3-chloro-4,6-dihydroxy-2-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde

Systematic names

ProgramVersionName
ACDLabs 12.01 3-chloro-4,6-dihydroxy-2-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde
OpenEye OEToolkits 2.0.6 3-chloranyl-2-methyl-4,6-bis(oxidanyl)-5-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde

Formula

C23 H31 Cl O3

Formal charge

0

Molecular weight

390.943 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)=[C@H]CCC(C)=[C@H]CCC(=[C@H]Cc1c(c(C=O)c(C)c(Cl)c1O)O)C
SMILES CACTVS 3.385 CC(C)=CCCC(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)CCC=C(C)C)O)C=O
Canonical SMILES CACTVS 3.385 CC(C)=CCC/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)/CCC=C(C)C)O)C=O

IUPAC InChI

InChI=1S/C23H31ClO3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-22(26)20(14-25)18(5)21(24)23(19)27/h8,10,12,14,26-27H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+

IUPAC InChI key

MHWOMRMBQGSTFS-JTCWOHKRSA-N
9BR

wwPDB Information

Atom count

58 (27 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