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Summary Geometry Related PDB entries

4Y7

Summary

Name:	4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-pyrazolo[4,3-b]pyridin-3-yl}-5-fluoro-2-hydroxybenzoic acid
Formula:	C21 H10 Cl F4 N3 O4
Formal charge:	0
Formula weight:	479.768 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-pyrazolo[4,3-b]pyridin-3-yl}-5-fluoro-2-hydroxybenzoic acid
OpenEye OEToolkits	1.9.2	4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonylpyrazolo[4,3-b]pyridin-3-yl]-5-fluoranyl-2-oxidanyl-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4cc(C(F)(F)F)c(C(n3nc(c1cc(c(C(=O)O)cc1F)O)c2ncccc23)=O)c(c4)Cl
InChI	InChI	1.03	InChI=1S/C21H10ClF4N3O4/c22-12-4-1-3-11(21(24,25)26)16(12)19(31)29-14-5-2-6-27-18(14)17(28-29)9-8-15(30)10(20(32)33)7-13(9)23/h1-8,30H,(H,32,33)
InChIKey	InChI	1.03	VYMOEMKHCRZWMT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cc(F)c(cc1O)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccnc24
SMILES	CACTVS	3.385	OC(=O)c1cc(F)c(cc1O)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccnc24
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(c(c(c1)Cl)C(=O)n2c3cccnc3c(n2)c4cc(c(cc4F)C(=O)O)O)C(F)(F)F
SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(c(c1)Cl)C(=O)n2c3cccnc3c(n2)c4cc(c(cc4F)C(=O)O)O)C(F)(F)F

223532

數據於2024-08-07公開中

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