Chemical Components in the PDB

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2U2 : Summary

Code

2U2

One-letter code

X

Molecule name

(2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid
OpenEye OEToolkits 1.7.6 (2E)-2-[(2S)-2-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-[[1,5-bis(oxidanyl)-4-oxidanylidene-pyridin-2-yl]methoxyimino]ethanoyl]amino]-3-oxidanylidene-propoxy]iminopentanedioic acid

Formula

C19 H20 N6 O11 S

Formal charge

0

Molecular weight

540.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)\C(=N\OCC(C=O)NC(=O)C(=N\OCC1=CC(=O)C(O)=CN1O)/c2nc(sc2)N)CCC(=O)O
SMILES CACTVS 3.385 Nc1scc(n1)C(=NOCC2=CC(=O)C(=CN2O)O)C(=O)N[CH](CON=C(CCC(O)=O)C(O)=O)C=O
SMILES OpenEye OEToolkits 1.7.6 c1c(nc(s1)N)C(=NOCC2=CC(=O)C(=CN2O)O)C(=O)NC(CON=C(CCC(=O)O)C(=O)O)C=O
Canonical SMILES CACTVS 3.385 Nc1scc(n1)/C(=N/OCC2=CC(=O)C(=CN2O)O)C(=O)N[C@@H](CO/N=C(CCC(O)=O)/C(O)=O)C=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c(nc(s1)N)/C(=N/OCC2=CC(=O)C(=CN2O)O)/C(=O)N[C@@H](CO/N=C(\CCC(=O)O)/C(=O)O)C=O

IUPAC InChI

InChI=1S/C19H20N6O11S/c20-19-22-12(8-37-19)16(24-36-7-10-3-13(27)14(28)4-25(10)34)17(31)21-9(5-26)6-35-23-11(18(32)33)1-2-15(29)30/h3-5,8-9,28,34H,1-2,6-7H2,(H2,20,22)(H,21,31)(H,29,30)(H,32,33)/b23-11+,24-16-/t9-/m1/s1

IUPAC InChI key

OZMUGJSDFUATCG-ROWSSYOJSA-N
2U2

wwPDB Information

Atom count

57 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-04

Last modified at

2014-05-02

Status

Released

Obsoleted

Not Assigned