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Summary Geometry Related PDB entries

2RF

Summary

Name:	3-[(3-chloro-4-hydroxyphenyl)amino]-4-(3-chlorophenyl)-1H-pyrrole-2,5-dione
Formula:	C16 H10 Cl2 N2 O3
Formal charge:	0
Formula weight:	349.168 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[(3-chloro-4-hydroxyphenyl)amino]-4-(3-chlorophenyl)-1H-pyrrole-2,5-dione
OpenEye OEToolkits	1.7.6	3-[(3-chloranyl-4-oxidanyl-phenyl)amino]-4-(3-chlorophenyl)pyrrole-2,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2C(Nc1cc(Cl)c(O)cc1)=C(C(=O)N2)c3cccc(Cl)c3
InChI	InChI	1.03	InChI=1S/C16H10Cl2N2O3/c17-9-3-1-2-8(6-9)13-14(16(23)20-15(13)22)19-10-4-5-12(21)11(18)7-10/h1-7,21H,(H2,19,20,22,23)
InChIKey	InChI	1.03	YYGKSMKAYKZSBC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(NC2=C(C(=O)NC2=O)c3cccc(Cl)c3)cc1Cl
SMILES	CACTVS	3.385	Oc1ccc(NC2=C(C(=O)NC2=O)c3cccc(Cl)c3)cc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)Cl)C2=C(C(=O)NC2=O)Nc3ccc(c(c3)Cl)O
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)Cl)C2=C(C(=O)NC2=O)Nc3ccc(c(c3)Cl)O

222926

數據於2024-07-24公開中

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