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Summary Geometry Related PDB entries

WNH

Summary

Name:	{(2R)-1-[(4M)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-2-yl}methanol
Formula:	C17 H21 F3 N6 O
Formal charge:	0
Formula weight:	382.383 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{(2R)-1-[(4M)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-2-yl}methanol
OpenEye OEToolkits	2.0.7	[(2~{R})-1-[4-(1-piperidin-4-ylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-2-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(nc(n1)N1CCC1CO)c1cn(nc1)C1CCNCC1
InChI	InChI	1.06	InChI=1S/C17H21F3N6O/c18-17(19,20)15-7-14(23-16(24-15)25-6-3-13(25)10-27)11-8-22-26(9-11)12-1-4-21-5-2-12/h7-9,12-13,21,27H,1-6,10H2/t13-/m1/s1
InChIKey	InChI	1.06	KXGFTHNEKPQMOG-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3)C4CCNCC4
SMILES	CACTVS	3.385	OC[CH]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3)C4CCNCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(nc(nc1C(F)(F)F)N2CC[C@@H]2CO)c3cnn(c3)C4CCNCC4
SMILES	OpenEye OEToolkits	2.0.7	c1c(nc(nc1C(F)(F)F)N2CCC2CO)c3cnn(c3)C4CCNCC4

223532

PDB entries from 2024-08-07

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