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Summary Geometry Related PDB entries

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Summary

Name:	(8S)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
Formula:	C19 H14 F3 N5 O
Formal charge:	0
Formula weight:	385.343 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(8S)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
OpenEye OEToolkits	2.0.7	2-[(4-phenylphenyl)methylamino]-5-(trifluoromethyl)-4~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)C1=CC(=O)n2nc(nc2N1)NCc1ccc(cc1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C19H14F3N5O/c20-19(21,22)15-10-16(28)27-18(24-15)25-17(26-27)23-11-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-10H,11H2,(H2,23,24,25,26)
InChIKey	InChI	1.06	HGOVKCIZMLIJSM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)C1=CC(=O)n2nc(NCc3ccc(cc3)c4ccccc4)nc2N1
SMILES	CACTVS	3.385	FC(F)(F)C1=CC(=O)n2nc(NCc3ccc(cc3)c4ccccc4)nc2N1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc(cc2)CNc3nc4n(n3)C(=O)C=C(N4)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc(cc2)CNc3nc4n(n3)C(=O)C=C(N4)C(F)(F)F

223532

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