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Summary Geometry Related PDB entries

RNB

Summary

Name:	3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde
Synonyms:	Colletochlorin B
Formula:	C18 H23 Cl O3
Formal charge:	0
Formula weight:	322.826 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde
OpenEye OEToolkits	1.7.6	3-chloranyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methyl-4,6-bis(oxidanyl)benzaldehyde

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1c(c(c(O)c(c1O)C\C=C(/C)CC\C=C(/C)C)C=O)C
InChI	InChI	1.03	InChI=1S/C18H23ClO3/c1-11(2)6-5-7-12(3)8-9-14-17(21)15(10-20)13(4)16(19)18(14)22/h6,8,10,21-22H,5,7,9H2,1-4H3/b12-8+
InChIKey	InChI	1.03	UEUMAXMCCDEOIJ-XYOKQWHBSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)=CCC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O
SMILES	CACTVS	3.370	CC(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CCC=C(C)C)O)C=O
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)C)O)C=O

222415

건을2024-07-10부터공개중

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