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Summary Geometry Related PDB entries

8O3

Summary

Name:	(R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)piperazin-2-one
Formula:	C14 H16 F3 N3 O2
Formal charge:	0
Formula weight:	315.291 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-2-one
OpenEye OEToolkits	2.0.6	4-[(3~{R})-3-azanyl-4-[2,4,5-tris(fluoranyl)phenyl]butanoyl]piperazin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(CC(Cc1c(cc(F)c(c1)F)F)N)N2CC(NCC2)=O
InChI	InChI	1.03	InChI=1S/C14H16F3N3O2/c15-10-6-12(17)11(16)4-8(10)3-9(18)5-14(22)20-2-1-19-13(21)7-20/h4,6,9H,1-3,5,7,18H2,(H,19,21)/t9-/m1/s1
InChIKey	InChI	1.03	SLQOQKROMQOJLJ-SECBINFHSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](CC(=O)N1CCNC(=O)C1)Cc2cc(F)c(F)cc2F
SMILES	CACTVS	3.385	N[CH](CC(=O)N1CCNC(=O)C1)Cc2cc(F)c(F)cc2F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCNC(=O)C2)N
SMILES	OpenEye OEToolkits	2.0.6	c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCNC(=O)C2)N

218853

数据于2024-04-24公开中

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