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Summary Geometry Related PDB entries

9BL

Summary

Name:	methyl (2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,6-dimethylocta-2,6-dienoate
Formula:	C19 H23 Cl O5
Formal charge:	0
Formula weight:	366.836 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl (2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,6-dimethylocta-2,6-dienoate
OpenEye OEToolkits	2.0.6	methyl (2~{E},6~{E})-8-[3-chloranyl-5-methanoyl-4-methyl-2,6-bis(oxidanyl)phenyl]-2,6-dimethyl-octa-2,6-dienoate

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
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
SMILES_CANONICAL	CACTVS	3.385	COC(=O)/C(C)=C/CC\C(C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O
SMILES	CACTVS	3.385	COC(=O)C(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)/C(=O)OC)O)C=O
SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)C(=O)OC)O)C=O

225158

PDB entries from 2024-09-18

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