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Summary Geometry Related PDB entries

L5Y

Summary

Name:	2-{[2-(1H-pyrazolo[3,4-c]pyridin-3-yl)-6-(trifluoromethyl)pyridin-4-yl]amino}ethanol
Formula:	C14 H12 F3 N5 O
Formal charge:	0
Formula weight:	323.273 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{[2-(1H-pyrazolo[3,4-c]pyridin-3-yl)-6-(trifluoromethyl)pyridin-4-yl]amino}ethanol
OpenEye OEToolkits	1.7.6	2-[[2-(1H-pyrazolo[3,4-c]pyridin-3-yl)-6-(trifluoromethyl)pyridin-4-yl]amino]ethanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c3nc(c2nnc1cnccc12)cc(NCCO)c3
InChI	InChI	1.03	InChI=1S/C14H12F3N5O/c15-14(16,17)12-6-8(19-3-4-23)5-10(20-12)13-9-1-2-18-7-11(9)21-22-13/h1-2,5-7,23H,3-4H2,(H,19,20)(H,21,22)
InChIKey	InChI	1.03	CNTAIQDCYAEVFL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCNc1cc(nc(c1)C(F)(F)F)c2n[nH]c3cnccc23
SMILES	CACTVS	3.385	OCCNc1cc(nc(c1)C(F)(F)F)c2n[nH]c3cnccc23
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cncc2c1c(n[nH]2)c3cc(cc(n3)C(F)(F)F)NCCO
SMILES	OpenEye OEToolkits	1.7.6	c1cncc2c1c(n[nH]2)c3cc(cc(n3)C(F)(F)F)NCCO

219140

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