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8VU

Summary
Name:(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butoxymethyl)piperazine-2-one
Formula:C19 H26 F3 N3 O3
Formal charge:0
Formula weight:401.423 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butoxymethyl)piperazin-2-one
OpenEye OEToolkits2.0.6(3~{R})-4-[(3~{R})-3-azanyl-4-[2,4,5-tris(fluoranyl)phenyl]butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(CC(Cc1c(cc(c(c1)F)F)F)N)(N2C(COC(C)(C)C)C(NCC2)=O)=O
InChIInChI1.03InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1
InChIKeyInChI1.03LCDDAGSJHKEABN-MLGOLLRUSA-N
SMILES_CANONICALCACTVS3.385CC(C)(C)OC[C@H]1N(CCNC1=O)C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F
SMILESCACTVS3.385CC(C)(C)OC[CH]1N(CCNC1=O)C(=O)C[CH](N)Cc2cc(F)c(F)cc2F
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@@H](Cc2cc(c(cc2F)F)F)N
SMILESOpenEye OEToolkits2.0.6CC(C)(C)OCC1C(=O)NCCN1C(=O)CC(Cc2cc(c(cc2F)F)F)N

217705

数据于2024-03-27公开中

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