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Summary Geometry Related PDB entries

R22

Summary

Name:	4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE
Formula:	C20 H20 I N O3 S
Formal charge:	0
Formula weight:	481.347 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-(3,5-dimethylphenoxy)-5-{[(furan-2-ylmethyl)sulfanyl]methyl}-3-iodo-6-methylpyridin-2(1H)-one
OpenEye OEToolkits	1.5.0	4-(3,5-dimethylphenoxy)-5-(furan-2-ylmethylsulfanylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2NC(=C(C(Oc1cc(cc(c1)C)C)=C2I)CSCc3occc3)C
SMILES_CANONICAL	CACTVS	3.341	CC1=C(CSCc2occc2)C(=C(I)C(=O)N1)Oc3cc(C)cc(C)c3
SMILES	CACTVS	3.341	CC1=C(CSCc2occc2)C(=C(I)C(=O)N1)Oc3cc(C)cc(C)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc(cc(c1)OC2=C(C(=O)NC(=C2CSCc3ccco3)C)I)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(cc(c1)OC2=C(C(=O)NC(=C2CSCc3ccco3)C)I)C
InChI	InChI	1.03	InChI=1S/C20H20INO3S/c1-12-7-13(2)9-16(8-12)25-19-17(14(3)22-20(23)18(19)21)11-26-10-15-5-4-6-24-15/h4-9H,10-11H2,1-3H3,(H,22,23)
InChIKey	InChI	1.03	YZLKVEDFWLGNQP-UHFFFAOYSA-N

248636

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