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Summary Geometry Related PDB entries

ZGY

Summary

Name:	2-[(5-bromo-2-{4-[(cyanomethyl)sulfamoyl]anilino}pyrimidin-4-yl)amino]-6-fluorobenzamide
Formula:	C19 H15 Br F N7 O3 S
Formal charge:	0
Formula weight:	520.335 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(5-bromo-2-{4-[(cyanomethyl)sulfamoyl]anilino}pyrimidin-4-yl)amino]-6-fluorobenzamide
OpenEye OEToolkits	2.0.7	2-[[5-bromanyl-2-[[4-(cyanomethylsulfamoyl)phenyl]amino]pyrimidin-4-yl]amino]-6-fluoranyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(=O)c1c(F)cccc1Nc1nc(Nc2ccc(cc2)S(=O)(=O)NCC#N)ncc1Br
InChI	InChI	1.03	InChI=1S/C19H15BrFN7O3S/c20-13-10-24-19(26-11-4-6-12(7-5-11)32(30,31)25-9-8-22)28-18(13)27-15-3-1-2-14(21)16(15)17(23)29/h1-7,10,25H,9H2,(H2,23,29)(H2,24,26,27,28)
InChIKey	InChI	1.03	JFPLXLDERUBJPU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1c(F)cccc1Nc2nc(Nc3ccc(cc3)[S](=O)(=O)NCC#N)ncc2Br
SMILES	CACTVS	3.385	NC(=O)c1c(F)cccc1Nc2nc(Nc3ccc(cc3)[S](=O)(=O)NCC#N)ncc2Br
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)F)C(=O)N)Nc2c(cnc(n2)Nc3ccc(cc3)S(=O)(=O)NCC#N)Br
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)F)C(=O)N)Nc2c(cnc(n2)Nc3ccc(cc3)S(=O)(=O)NCC#N)Br

223532

數據於2024-08-07公開中

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