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Summary Geometry Related PDB entries

904

Summary

Name:	N'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-N-ethyl-N-methylsulfuric diamide
Formula:	C24 H22 F2 N6 O3 S
Formal charge:	0
Formula weight:	512.532 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-N-ethyl-N-methylsulfuric diamide
OpenEye OEToolkits	1.7.6	5-(2-cyclopropylpyrimidin-5-yl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-bis(fluoranyl)phenyl]carbonyl-1H-pyrrolo[2,3-b]pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N(CC)C)Nc1ccc(F)c(c1F)C(=O)c3c2cc(cnc2nc3)c4cnc(nc4)C5CC5
InChI	InChI	1.03	InChI=1S/C24H22F2N6O3S/c1-3-32(2)36(34,35)31-19-7-6-18(25)20(21(19)26)22(33)17-12-30-24-16(17)8-14(9-29-24)15-10-27-23(28-11-15)13-4-5-13/h6-13,31H,3-5H2,1-2H3,(H,29,30)
InChIKey	InChI	1.03	DKNZQPXIIHLUHU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCN(C)[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4cnc(nc4)C5CC5
SMILES	CACTVS	3.370	CCN(C)[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4cnc(nc4)C5CC5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCN(C)S(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4cnc(nc4)C5CC5)F
SMILES	OpenEye OEToolkits	1.7.6	CCN(C)S(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4cnc(nc4)C5CC5)F

222415

건을2024-07-10부터공개중

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