Chemical Components in the PDB

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4SZ : Summary

Code

4SZ

One-letter code

X

Molecule name

tert-butyl [(1S)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluorobiphenyl-4-yl)ethyl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 tert-butyl [(1S)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluorobiphenyl-4-yl)ethyl]carbamate
OpenEye OEToolkits 1.9.2 tert-butyl N-[(1S)-2-(oxidanylamino)-2-oxidanylidene-1-[4-[3,4,5-tris(fluoranyl)phenyl]phenyl]ethyl]carbamate

Formula

C19 H19 F3 N2 O4

Formal charge

0

Molecular weight

396.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(OC(NC(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO)=O)(C)C
SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[CH](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2
SMILES OpenEye OEToolkits 1.9.2 CC(C)(C)OC(=O)NC(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO
Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO

IUPAC InChI

InChI=1S/C19H19F3N2O4/c1-19(2,3)28-18(26)23-16(17(25)24-27)11-6-4-10(5-7-11)12-8-13(20)15(22)14(21)9-12/h4-9,16,27H,1-3H3,(H,23,26)(H,24,25)/t16-/m0/s1

IUPAC InChI key

UMEUTLPAUYVXPR-INIZCTEOSA-N
4SZ

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-21

Last modified at

2016-03-25

Status

Released

Obsoleted

Not Assigned