Chemical Components in the PDB

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8VU : Summary

Code

8VU

One-letter code

X

Molecule name

(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butoxymethyl)piperazine-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butoxymethyl)piperazin-2-one
OpenEye OEToolkits 2.0.6 (3~{R})-4-[(3~{R})-3-azanyl-4-[2,4,5-tris(fluoranyl)phenyl]butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one

Formula

C19 H26 F3 N3 O3

Formal charge

0

Molecular weight

401.423 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CC(Cc1c(cc(c(c1)F)F)F)N)(N2C(COC(C)(C)C)C(NCC2)=O)=O
SMILES CACTVS 3.385 CC(C)(C)OC[CH]1N(CCNC1=O)C(=O)C[CH](N)Cc2cc(F)c(F)cc2F
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)OCC1C(=O)NCCN1C(=O)CC(Cc2cc(c(cc2F)F)F)N
Canonical SMILES CACTVS 3.385 CC(C)(C)OC[C@H]1N(CCNC1=O)C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@@H](Cc2cc(c(cc2F)F)F)N

IUPAC InChI

InChI=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

IUPAC InChI key

LCDDAGSJHKEABN-MLGOLLRUSA-N
8VU

wwPDB Information

Atom count

54 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-10

Last modified at

2019-03-15

Status

Released

Obsoleted

Not Assigned