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Summary Geometry PCM/PTM Related PDB entries

A1DI5

Summary

Name:	1-[4-(1-{6-[4-(4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl}azetidin-3-yl)piperazin-1-yl]propan-1-one
Formula:	C24 H32 F3 N7 O S
Formal charge:	0
Formula weight:	523.617 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	1-[4-(1-{6-[4-(4-methyl-1,3-thiazol-5-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-(4-methyl-1,3-thiazol-5-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	Cc1ncsc1C1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC(C1)N1CCN(CC1)C(=O)CC
InChI	InChI	1.06	InChI=1S/C24H32F3N7OS/c1-3-21(35)33-10-8-31(9-11-33)18-13-34(14-18)20-12-19(29-23(30-20)24(25,26)27)32-6-4-17(5-7-32)22-16(2)28-15-36-22/h12,15,17-18H,3-11,13-14H2,1-2H3
InChIKey	InChI	1.06	UPXYEMSYTVVJEZ-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)c5scnc5C
SMILES	CACTVS	3.385	CCC(=O)N1CCN(CC1)[CH]2CN(C2)c3cc(nc(n3)C(F)(F)F)N4CC[CH](CC4)c5scnc5C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCC(=O)N1CCN(CC1)C2CN(C2)c3cc(nc(n3)C(F)(F)F)N4CCC(CC4)c5c(ncs5)C
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(=O)N1CCN(CC1)C2CN(C2)c3cc(nc(n3)C(F)(F)F)N4CCC(CC4)c5c(ncs5)C

258009

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