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Summary Geometry Related PDB entries

4U9

Summary

Name:	5-[4-bromo-2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]-2-{[4-(trifluoromethyl)phenyl]ethynyl}pyridine
Formula:	C23 H11 Br Cl F4 N3
Formal charge:	0
Formula weight:	520.704 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[4-bromo-2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]-2-{[4-(trifluoromethyl)phenyl]ethynyl}pyridine
OpenEye OEToolkits	1.9.2	5-[4-bromanyl-2-(2-chloranyl-6-fluoranyl-phenyl)-1H-imidazol-5-yl]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(c3ncc(c2nc(c1c(Cl)cccc1F)nc2Br)cc3)#Cc4ccc(cc4)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C23H11BrClF4N3/c24-21-20(31-22(32-21)19-17(25)2-1-3-18(19)26)14-7-11-16(30-12-14)10-6-13-4-8-15(9-5-13)23(27,28)29/h1-5,7-9,11-12H,(H,31,32)
InChIKey	InChI	1.03	KPXLXMUZOLULFL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cccc(Cl)c1c2[nH]c(c(Br)n2)c3ccc(nc3)C#Cc4ccc(cc4)C(F)(F)F
SMILES	CACTVS	3.385	Fc1cccc(Cl)c1c2[nH]c(c(Br)n2)c3ccc(nc3)C#Cc4ccc(cc4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(c(c(c1)Cl)c2[nH]c(c(n2)Br)c3ccc(nc3)C#Cc4ccc(cc4)C(F)(F)F)F
SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(c(c1)Cl)c2[nH]c(c(n2)Br)c3ccc(nc3)C#Cc4ccc(cc4)C(F)(F)F)F

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건을2024-07-24부터공개중

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