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WT2 : Summary

Code

WT2

One-letter code

X

Molecule name

(S)-2-AMINO-5-(2-OXOACETIMIDAMIDO)PENTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 N~5~-[(1Z)-2-oxoethanimidoyl]-L-ornithine
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-5-(2-oxidanylideneethanimidoylamino)pentanoic acid

Formula

C7 H13 N3 O3

Formal charge

0

Molecular weight

187.196 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CCCNC(=[N@H])C=O
SMILES CACTVS 3.385 N[CH](CCCNC(=N)C=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C(CC(C(=O)O)N)CNC(=N)C=O
Canonical SMILES CACTVS 3.385 N[C@@H](CCCNC(=N)C=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C(C[C@@H](C(=O)O)N)CNC(=N)C=O

IUPAC InChI

InChI=1S/C7H13N3O3/c8-5(7(12)13)2-1-3-10-6(9)4-11/h4-5H,1-3,8H2,(H2,9,10)(H,12,13)/t5-/m0/s1

IUPAC InChI key

JPSGSOHVMKIFBG-YFKPBYRVSA-N
WT2

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-02

Last modified at

2015-04-24

Status

Released

Obsoleted

Not Assigned