Chemical Components in the PDB

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4T2 : Summary

Code

4T2

One-letter code

X

Molecule name

tert-butyl {(1S)-2-(hydroxyamino)-1-[3'-(N'-hydroxycarbamimidoyl)biphenyl-4-yl]-2-oxoethyl}carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 tert-butyl {(1S)-2-(hydroxyamino)-1-[3'-(N'-hydroxycarbamimidoyl)biphenyl-4-yl]-2-oxoethyl}carbamate
OpenEye OEToolkits 1.9.2 tert-butyl N-[(1S)-2-(oxidanylamino)-1-[4-[3-[(Z)-N'-oxidanylcarbamimidoyl]phenyl]phenyl]-2-oxidanylidene-ethyl]carbamate

Formula

C20 H24 N4 O5

Formal charge

0

Molecular weight

400.428 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(OC(NC(c1ccc(cc1)c2cccc(c2)\C(=N\O)N)C(=O)NO)=O)(C)C
SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[CH](C(=O)NO)c1ccc(cc1)c2cccc(c2)C(N)=NO
SMILES OpenEye OEToolkits 1.9.2 CC(C)(C)OC(=O)NC(c1ccc(cc1)c2cccc(c2)C(=NO)N)C(=O)NO
Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(cc1)c2cccc(c2)\C(N)=N\O
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)c2cccc(c2)/C(=N/O)/N)C(=O)NO

IUPAC InChI

InChI=1S/C20H24N4O5/c1-20(2,3)29-19(26)22-16(18(25)24-28)13-9-7-12(8-10-13)14-5-4-6-15(11-14)17(21)23-27/h4-11,16,27-28H,1-3H3,(H2,21,23)(H,22,26)(H,24,25)/t16-/m0/s1

IUPAC InChI key

CCCMQBNSUBVSAB-INIZCTEOSA-N
4T2

wwPDB Information

Atom count

53 (29 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