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Summary Geometry Related PDB entries

D13

Summary

Name:	4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H-IMIDAZOL-4-YL]-PYRIDINE
Formula:	C21 H16 I N3 O S
Formal charge:	0
Formula weight:	485.341 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Ic4cccc(c2c(nc(c1ccc(S(=O)C)cc1)n2)c3ccncc3)c4
SMILES_CANONICAL	CACTVS	3.341	C[S@@](=O)c1ccc(cc1)c2[nH]c(c3cccc(I)c3)c(n2)c4ccncc4
SMILES	CACTVS	3.341	C[S](=O)c1ccc(cc1)c2[nH]c(c3cccc(I)c3)c(n2)c4ccncc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[S@@](=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccncc3)c4cccc(c4)I
SMILES	OpenEye OEToolkits	1.5.0	CS(=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccncc3)c4cccc(c4)I
InChI	InChI	1.03	InChI=1S/C21H16IN3OS/c1-27(26)18-7-5-15(6-8-18)21-24-19(14-9-11-23-12-10-14)20(25-21)16-3-2-4-17(22)13-16/h2-13H,1H3,(H,24,25)/t27-/m1/s1
InChIKey	InChI	1.03	RXDZANYWRNIAOR-HHHXNRCGSA-N

224931

건을2024-09-11부터공개중

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