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Summary Geometry Related PDB entries

2P1

Summary

Name:	N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
Formula:	C21 H15 F3 N4 O3 S
Formal charge:	0
Formula weight:	460.429 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
OpenEye OEToolkits	1.7.6	N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(ccc1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4cnnc4nc3
InChI	InChI	1.03	InChI=1S/C21H15F3N4O3S/c22-21(23,24)16-2-1-3-18(9-16)32(30,31)17-6-4-13(5-7-17)10-26-20(29)15-8-14-12-27-28-19(14)25-11-15/h1-9,11-12H,10H2,(H,26,29)(H,25,27,28)
InChIKey	InChI	1.03	LKBHAGGICJWHQQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1cccc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3cnc4n[nH]cc4c3)cc2
SMILES	CACTVS	3.385	FC(F)(F)c1cccc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3cnc4n[nH]cc4c3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4c[nH]nc4nc3)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4c[nH]nc4nc3)C(F)(F)F

223532

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