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Summary Geometry Related PDB entries

4Y5

Summary

Name:	4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid
Formula:	C22 H10 Cl F5 N2 O3
Formal charge:	0
Formula weight:	480.771 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid
OpenEye OEToolkits	1.9.2	4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-4-fluoranyl-indazol-3-yl]-3-fluoranyl-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4cc1c(c(nn1C(c2c(cccc2Cl)C(F)(F)F)=O)c3c(F)cc(C(=O)O)cc3)c(F)c4
InChI	InChI	1.03	InChI=1S/C22H10ClF5N2O3/c23-13-4-1-3-12(22(26,27)28)17(13)20(31)30-16-6-2-5-14(24)18(16)19(29-30)11-8-7-10(21(32)33)9-15(11)25/h1-9H,(H,32,33)
InChIKey	InChI	1.03	PFVOSXMQCIFOSO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(c(F)c1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccc(F)c24
SMILES	CACTVS	3.385	OC(=O)c1ccc(c(F)c1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccc(F)c24
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(c(c(c1)Cl)C(=O)n2c3cccc(c3c(n2)c4ccc(cc4F)C(=O)O)F)C(F)(F)F
SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(c(c1)Cl)C(=O)n2c3cccc(c3c(n2)c4ccc(cc4F)C(=O)O)F)C(F)(F)F

227344

數據於2024-11-13公開中

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