Chemical Components in the PDB

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5PU : Summary

Code

5PU

One-letter code

X

Molecule name

4-[(2~{R})-2-carboxy-5-(oxidanylamino)-5-oxidanylidene-pentyl]benzoic acid

Synonyms

JHU242

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 4-[(2~{R})-2-carboxy-5-(oxidanylamino)-5-oxidanylidene-pentyl]benzoic acid

Formula

C13 H15 N O6

Formal charge

0

Molecular weight

281.261 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 ONC(=O)CC[CH](Cc1ccc(cc1)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.4 c1cc(ccc1CC(CCC(=O)NO)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 ONC(=O)CC[C@H](Cc1ccc(cc1)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc(ccc1C[C@@H](CCC(=O)NO)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C13H15NO6/c15-11(14-20)6-5-10(13(18)19)7-8-1-3-9(4-2-8)12(16)17/h1-4,10,20H,5-7H2,(H,14,15)(H,16,17)(H,18,19)/t10-/m1/s1

IUPAC InChI key

VUDGMYIWOPKVSL-SNVBAGLBSA-N
5PU

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-05

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned