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Summary Geometry Related PDB entries

KA4

Summary

Name:	N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-2,5-dichloro-3-(hydroxymethyl)benzene-1-sulfonamide
Formula:	C19 H12 Cl2 F2 N4 O3 S
Formal charge:	0
Formula weight:	485.291 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-2,5-dichloro-3-(hydroxymethyl)benzene-1-sulfonamide
OpenEye OEToolkits	2.0.6	~{N}-[3-[2-(2-azanylpyrimidin-5-yl)ethynyl]-2,4-bis(fluoranyl)phenyl]-2,5-bis(chloranyl)-3-(hydroxymethyl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc1ncc(cn1)C#Cc2c(ccc(c2F)NS(c3c(Cl)c(cc(c3)Cl)CO)(=O)=O)F
InChI	InChI	1.03	InChI=1S/C19H12Cl2F2N4O3S/c20-12-5-11(9-28)17(21)16(6-12)31(29,30)27-15-4-3-14(22)13(18(15)23)2-1-10-7-25-19(24)26-8-10/h3-8,27-28H,9H2,(H2,24,25,26)
InChIKey	InChI	1.03	VJXAWOQPYMAEFQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncc(cn1)C#Cc2c(F)ccc(N[S](=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F
SMILES	CACTVS	3.385	Nc1ncc(cn1)C#Cc2c(F)ccc(N[S](=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(c(c(c1NS(=O)(=O)c2cc(cc(c2Cl)CO)Cl)F)C#Cc3cnc(nc3)N)F
SMILES	OpenEye OEToolkits	2.0.6	c1cc(c(c(c1NS(=O)(=O)c2cc(cc(c2Cl)CO)Cl)F)C#Cc3cnc(nc3)N)F

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