Chemical Components in the PDB

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4SA : Summary

Code

4SA

One-letter code

X

Molecule name

tert-butyl [(1S)-1-(biphenyl-4-yl)-2-(hydroxyamino)-2-oxoethyl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 tert-butyl [(1S)-1-(biphenyl-4-yl)-2-(hydroxyamino)-2-oxoethyl]carbamate
OpenEye OEToolkits 1.9.2 tert-butyl N-[(1S)-2-(oxidanylamino)-2-oxidanylidene-1-(4-phenylphenyl)ethyl]carbamate

Formula

C19 H22 N2 O4

Formal charge

0

Molecular weight

342.389 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2ccc(c1ccc(C(NC(OC(C)(C)C)=O)C(NO)=O)cc1)cc2
SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[CH](C(=O)NO)c1ccc(cc1)c2ccccc2
SMILES OpenEye OEToolkits 1.9.2 CC(C)(C)OC(=O)NC(c1ccc(cc1)c2ccccc2)C(=O)NO
Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(cc1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)c2ccccc2)C(=O)NO

IUPAC InChI

InChI=1S/C19H22N2O4/c1-19(2,3)25-18(23)20-16(17(22)21-24)15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12,16,24H,1-3H3,(H,20,23)(H,21,22)/t16-/m0/s1

IUPAC InChI key

BENZKHKGKDQWFM-INIZCTEOSA-N
4SA

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-20

Last modified at

2016-03-25

Status

Released

Obsoleted

Not Assigned