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Summary Geometry Related PDB entries

PK1

Summary

Name:	(5R)-3-(3,4-dichlorophenyl)-5-(4-hydroxyphenyl)-1,5-dimethyl-2-thioxoimidazolidin-4-one
Formula:	C17 H14 Cl2 N2 O2 S
Formal charge:	0
Formula weight:	381.276 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5R)-3-(3,4-dichlorophenyl)-5-(4-hydroxyphenyl)-1,5-dimethyl-2-thioxoimidazolidin-4-one
OpenEye OEToolkits	1.7.6	(5R)-3-(3,4-dichlorophenyl)-5-(4-hydroxyphenyl)-1,5-dimethyl-2-sulfanylidene-imidazolidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3ccc(N2C(=S)N(C)C(c1ccc(O)cc1)(C2=O)C)cc3Cl
InChI	InChI	1.03	InChI=1S/C17H14Cl2N2O2S/c1-17(10-3-6-12(22)7-4-10)15(23)21(16(24)20(17)2)11-5-8-13(18)14(19)9-11/h3-9,22H,1-2H3/t17-/m1/s1
InChIKey	InChI	1.03	YPONBLYNQFHCLA-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.370	CN1C(=S)N(C(=O)[C@@]1(C)c2ccc(O)cc2)c3ccc(Cl)c(Cl)c3
SMILES	CACTVS	3.370	CN1C(=S)N(C(=O)[C]1(C)c2ccc(O)cc2)c3ccc(Cl)c(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@]1(C(=O)N(C(=S)N1C)c2ccc(c(c2)Cl)Cl)c3ccc(cc3)O
SMILES	OpenEye OEToolkits	1.7.6	CC1(C(=O)N(C(=S)N1C)c2ccc(c(c2)Cl)Cl)c3ccc(cc3)O

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