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Summary Geometry Related PDB entries

5V2

Summary

Name:	N-[1,1-bis(oxidanylidene)thian-4-yl]-5-methyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide
Formula:	C21 H20 F3 N3 O3 S2
Formal charge:	0
Formula weight:	483.527 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	1.7.6	N-[1,1-bis(oxidanylidene)thian-4-yl]-5-methyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H20F3N3O3S2/c1-27-11-16(12-3-2-4-13(9-12)21(22,23)24)18-15(20(27)28)10-17(31-18)19(25)26-14-5-7-32(29,30)8-6-14/h2-4,9-11,14H,5-8H2,1H3,(H2,25,26)
InChIKey	InChI	1.03	UCISVEKCUIGBJX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C=C(c2cccc(c2)C(F)(F)F)c3sc(cc3C1=O)C(=N)NC4CC[S](=O)(=O)CC4
SMILES	CACTVS	3.385	CN1C=C(c2cccc(c2)C(F)(F)F)c3sc(cc3C1=O)C(=N)NC4CC[S](=O)(=O)CC4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN1C=C(c2c(cc(s2)C(=N)NC3CCS(=O)(=O)CC3)C1=O)c4cccc(c4)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	CN1C=C(c2c(cc(s2)C(=N)NC3CCS(=O)(=O)CC3)C1=O)c4cccc(c4)C(F)(F)F

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