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Summary Geometry Related PDB entries

WRE

Summary

Name:	2-[(4P)-4-{2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl}-1H-pyrazol-1-yl]-1-(piperazin-1-yl)ethan-1-one
Formula:	C18 H22 F3 N7 O
Formal charge:	0
Formula weight:	409.409 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(4P)-4-{2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl}-1H-pyrazol-1-yl]-1-(piperazin-1-yl)ethan-1-one
OpenEye OEToolkits	2.0.7	2-[4-[2-[(2~{S})-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-piperazin-1-yl-ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Cn1cc(cn1)c1cc(nc(n1)N1CCC1C)C(F)(F)F)N1CCNCC1
InChI	InChI	1.06	InChI=1S/C18H22F3N7O/c1-12-2-5-28(12)17-24-14(8-15(25-17)18(19,20)21)13-9-23-27(10-13)11-16(29)26-6-3-22-4-7-26/h8-10,12,22H,2-7,11H2,1H3/t12-/m0/s1
InChIKey	InChI	1.06	HAUDFIFEGDNKJX-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(CC(=O)N4CCNCC4)c3
SMILES	CACTVS	3.385	C[CH]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(CC(=O)N4CCNCC4)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3)CC(=O)N4CCNCC4
SMILES	OpenEye OEToolkits	2.0.7	CC1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3)CC(=O)N4CCNCC4

223532

數據於2024-08-07公開中

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