Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

P5I : Summary

Code

P5I

One-letter code

X

Molecule name

2-[[5-[3-(3-chlorophenyl)-1,2-oxazol-5-yl]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid

Synonyms

(5-(3-(3-chlorophenyl)isoxazol-5-yl)-3-hydroxypicolinoyl)glycine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[5-[3-(3-chlorophenyl)-1,2-oxazol-5-yl]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid

Formula

C17 H12 Cl N3 O5

Formal charge

0

Molecular weight

373.747 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CNC(=O)c1ncc(cc1O)c2onc(c2)c3cccc(Cl)c3
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)Cl)c2cc(on2)c3cc(c(nc3)C(=O)NCC(=O)O)O
Canonical SMILES CACTVS 3.385 OC(=O)CNC(=O)c1ncc(cc1O)c2onc(c2)c3cccc(Cl)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)Cl)c2cc(on2)c3cc(c(nc3)C(=O)NCC(=O)O)O

IUPAC InChI

InChI=1S/C17H12ClN3O5/c18-11-3-1-2-9(4-11)12-6-14(26-21-12)10-5-13(22)16(19-7-10)17(25)20-8-15(23)24/h1-7,22H,8H2,(H,20,25)(H,23,24)

IUPAC InChI key

LXJZOEXMNSUCFH-UHFFFAOYSA-N
P5I

wwPDB Information

Atom count

38 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-28

Last modified at

2024-02-23

Status

Released

Obsoleted

Not Assigned