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Summary Geometry Related PDB entries

0I1

Summary

Name:	(3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone
Formula:	C19 H20 F2 N4 O
Formal charge:	0
Formula weight:	358.385 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone
OpenEye OEToolkits	2.0.7	(3-fluoranylazetidin-1-yl)-[1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC1CN(C1)C(=O)C1CCN(CC1)c1cncnc1c1ccc(F)cc1
InChI	InChI	1.03	InChI=1S/C19H20F2N4O/c20-15-3-1-13(2-4-15)18-17(9-22-12-23-18)24-7-5-14(6-8-24)19(26)25-10-16(21)11-25/h1-4,9,12,14,16H,5-8,10-11H2
InChIKey	InChI	1.03	UTHXOPCOQREWLE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC1CN(C1)C(=O)C2CCN(CC2)c3cncnc3c4ccc(F)cc4
SMILES	CACTVS	3.385	FC1CN(C1)C(=O)C2CCN(CC2)c3cncnc3c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c(cncn2)N3CCC(CC3)C(=O)N4CC(C4)F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c(cncn2)N3CCC(CC3)C(=O)N4CC(C4)F)F

222415

건을2024-07-10부터공개중

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