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Summary Geometry Related PDB entries

7OJ

Summary

Name:	(3-bromo-4-fluorophenyl)[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
Formula:	C18 H15 Br F3 N5 O
Formal charge:	0
Formula weight:	454.244 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3-bromo-4-fluorophenyl)[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
OpenEye OEToolkits	2.0.6	[(5~{S})-3,3-bis(fluoranyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-bromanyl-4-fluoranyl-phenyl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2c1ncnn1c(cc2C)C4CC(F)(CN(C(c3cc(Br)c(cc3)F)=O)C4)F
InChI	InChI	1.03	InChI=1S/C18H15BrF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1
InChIKey	InChI	1.03	TTWAYHJJEHLVNR-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(Br)c3)n4ncnc4n1
SMILES	CACTVS	3.385	Cc1cc([CH]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(Br)c3)n4ncnc4n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(n2c(n1)ncn2)[C@H]3CC(CN(C3)C(=O)c4ccc(c(c4)Br)F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(n2c(n1)ncn2)C3CC(CN(C3)C(=O)c4ccc(c(c4)Br)F)(F)F

221716

PDB entries from 2024-06-26

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