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Summary Geometry Related PDB entries

IC3

Summary

Name:	[2-(5-amino-4-cyano-1H-pyrazol-1-yl)-5-(trifluoromethyl)phenyl](hydroxy)oxoammonium
Formula:	C11 H7 F3 N5 O2
Formal charge:	1
Formula weight:	298.201 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	[2-(5-amino-4-cyano-1H-pyrazol-1-yl)-5-(trifluoromethyl)phenyl](hydroxy)oxoammonium
OpenEye OEToolkits	1.6.1	[2-(5-amino-4-cyano-pyrazol-1-yl)-5-(trifluoromethyl)phenyl]-hydroxy-oxo-azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c2cc(c(n1ncc(C#N)c1N)cc2)[N+](=O)O
SMILES_CANONICAL	CACTVS	3.352	Nc1n(ncc1C#N)c2ccc(cc2[N+](O)=O)C(F)(F)F
SMILES	CACTVS	3.352	Nc1n(ncc1C#N)c2ccc(cc2[N+](O)=O)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	c1cc(c(cc1C(F)(F)F)[N+](=O)O)n2c(c(cn2)C#N)N
SMILES	OpenEye OEToolkits	1.6.1	c1cc(c(cc1C(F)(F)F)[N+](=O)O)n2c(c(cn2)C#N)N
InChI	InChI	1.03	InChI=1S/C11H7F3N5O2/c12-11(13,14)7-1-2-8(9(3-7)19(20)21)18-10(16)6(4-15)5-17-18/h1-3,5H,16H2,(H,20,21)/q+1
InChIKey	InChI	1.03	XSUKDZBLRKXERL-UHFFFAOYSA-N

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