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Summary Geometry Related PDB entries

9BR

Summary

Name:	3-chloro-4,6-dihydroxy-2-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde
Formula:	C23 H31 Cl O3
Formal charge:	0
Formula weight:	390.943 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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+
InChIKey	InChI	1.03	MHWOMRMBQGSTFS-JTCWOHKRSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)=CCC/C(C)=C/CC\C(C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O
SMILES	CACTVS	3.385	CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O
SMILES_CANONICAL	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
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

218853

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