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Summary Geometry Related PDB entries

JJE

Summary

Name:	~{N}-(2-chloranyl-6-fluoranyl-phenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-5-fluoranyl-2-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-benzamide
Synonyms:	BAY 2402234
Formula:	C21 H18 Cl F5 N4 O4
Formal charge:	0
Formula weight:	520.837 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-(2-chloranyl-6-fluoranyl-phenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-5-fluoranyl-2-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H18ClF5N4O4/c1-3-30-17(9-32)29-31(20(30)34)15-8-16(35-10(2)21(25,26)27)11(7-14(15)24)19(33)28-18-12(22)5-4-6-13(18)23/h4-8,10,32H,3,9H2,1-2H3,(H,28,33)/t10-/m0/s1
InChIKey	InChI	1.03	KNVJMHHAXCPZHF-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1C(=NN(C1=O)c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(F)cccc3Cl)CO
SMILES	CACTVS	3.385	CCN1C(=NN(C1=O)c2cc(O[CH](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(F)cccc3Cl)CO
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN1C(=NN(C1=O)c2cc(c(cc2F)C(=O)Nc3c(cccc3Cl)F)O[C@@H](C)C(F)(F)F)CO
SMILES	OpenEye OEToolkits	2.0.7	CCN1C(=NN(C1=O)c2cc(c(cc2F)C(=O)Nc3c(cccc3Cl)F)OC(C)C(F)(F)F)CO

218853

건을2024-04-24부터공개중

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