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Summary Geometry Related PDB entries

4O5

Summary

Name:	4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxo-2,3-dihydro-1H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide
Formula:	C18 H15 Cl F N3 O4 S2
Formal charge:	0
Formula weight:	455.911 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxo-2,3-dihydro-1H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide
OpenEye OEToolkits	1.9.2	4-[(3S)-3-[[(E)-2-(5-chloranylthiophen-2-yl)ethenyl]sulfonylamino]-2-oxidanylidene-3H-pyrrol-1-yl]-3-fluoranyl-N-methyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CNC(c3ccc(N2C=CC(NS(\C=C\c1ccc(Cl)s1)(=O)=O)C2=O)c(F)c3)=O
InChI	InChI	1.03	InChI=1S/C18H15ClFN3O4S2/c1-21-17(24)11-2-4-15(13(20)10-11)23-8-6-14(18(23)25)22-29(26,27)9-7-12-3-5-16(19)28-12/h2-10,14,22H,1H3,(H,21,24)/b9-7+/t14-/m0/s1
InChIKey	InChI	1.03	AJYGFYXIRNIYPA-KGXGESDWSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1ccc(N2C=C[C@H](N[S](=O)(=O)\C=C\c3sc(Cl)cc3)C2=O)c(F)c1
SMILES	CACTVS	3.385	CNC(=O)c1ccc(N2C=C[CH](N[S](=O)(=O)C=Cc3sc(Cl)cc3)C2=O)c(F)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CNC(=O)c1ccc(c(c1)F)N2C=C[C@@H](C2=O)NS(=O)(=O)/C=C/c3ccc(s3)Cl
SMILES	OpenEye OEToolkits	1.9.2	CNC(=O)c1ccc(c(c1)F)N2C=CC(C2=O)NS(=O)(=O)C=Cc3ccc(s3)Cl

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