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Summary Geometry Related PDB entries

SB2

Summary

Name:	4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE
Formula:	C21 H16 F N3 O S
Formal charge:	0
Formula weight:	377.435 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[4-(4-fluorophenyl)-2-{4-[(S)-methylsulfinyl]phenyl}-1H-imidazol-5-yl]pyridine
OpenEye OEToolkits	1.5.0	4-[5-(4-fluorophenyl)-2-[4-[(S)-methylsulfinyl]phenyl]-3H-imidazol-4-yl]pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc4ccc(c2nc(c1ccc(S(=O)C)cc1)nc2c3ccncc3)cc4
InChI	InChI	1.03	InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/t27-/m0/s1
InChIKey	InChI	1.03	CDMGBJANTYXAIV-MHZLTWQESA-N
SMILES_CANONICAL	CACTVS	3.385	C[S@](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4
SMILES	CACTVS	3.385	C[S](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.5	C[S@](=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4
SMILES	OpenEye OEToolkits	1.7.5	CS(=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4

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