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Summary Geometry PCM/PTM Related PDB entries

A1DI3

Summary

Name:	1-[4-(1-{6-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl}azetidin-3-yl)piperazin-1-yl]propan-1-one
Formula:	C23 H30 F3 N7 O S
Formal charge:	0
Formula weight:	509.591 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	1-[4-(1-{6-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl}azetidin-3-yl)piperazin-1-yl]propan-1-one
OpenEye OEToolkits	3.1.0.0	1-[4-[1-[6-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]piperazin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCC(=O)N1CCN(CC1)C1CN(C1)c1cc(nc(n1)C(F)(F)F)N1CCC(CC1)c1nccs1
InChI	InChI	1.06	InChI=1S/C23H30F3N7OS/c1-2-20(34)32-10-8-30(9-11-32)17-14-33(15-17)19-13-18(28-22(29-19)23(24,25)26)31-6-3-16(4-7-31)21-27-5-12-35-21/h5,12-13,16-17H,2-4,6-11,14-15H2,1H3
InChIKey	InChI	1.06	HKZGSCKVAXLGEZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCN(CC1)[C@H]2CN(C2)c3cc(nc(n3)C(F)(F)F)N4CC[C@H](CC4)c5sccn5
SMILES	CACTVS	3.385	CCC(=O)N1CCN(CC1)[CH]2CN(C2)c3cc(nc(n3)C(F)(F)F)N4CC[CH](CC4)c5sccn5
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCC(=O)N1CCN(CC1)C2CN(C2)c3cc(nc(n3)C(F)(F)F)N4CCC(CC4)c5nccs5
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(=O)N1CCN(CC1)C2CN(C2)c3cc(nc(n3)C(F)(F)F)N4CCC(CC4)c5nccs5

258009

PDB entries from 2026-08-12

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