Chemical Components in the PDB

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O0U : Summary

Code

O0U

One-letter code

X

Molecule name

2-chloranyl-~{N}-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 2-chloranyl-~{N}-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide

Formula

C22 H16 Cl N3 O4

Formal charge

0

Molecular weight

421.833 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCc1ccc(cc1)c2oc3ccc(NC(=O)c4cc(ccc4Cl)[N](=O)=O)cc3n2
SMILES OpenEye OEToolkits 3.1.0.0 CCc1ccc(cc1)c2nc3cc(ccc3o2)NC(=O)c4cc(ccc4Cl)N(=O)=O
Canonical SMILES CACTVS 3.385 CCc1ccc(cc1)c2oc3ccc(NC(=O)c4cc(ccc4Cl)[N](=O)=O)cc3n2
Canonical SMILES OpenEye OEToolkits 3.1.0.0 CCc1ccc(cc1)c2nc3cc(ccc3o2)NC(=O)c4cc(ccc4Cl)N(=O)=O

IUPAC InChI

InChI=1S/C22H16ClN3O4/c1-2-13-3-5-14(6-4-13)22-25-19-11-15(7-10-20(19)30-22)24-21(27)17-12-16(26(28)29)8-9-18(17)23/h3-12H,2H2,1H3,(H,24,27)

IUPAC InChI key

WFEBALYYDASKIV-UHFFFAOYSA-N
O0U

wwPDB Information

Atom count

46 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-25

Last modified at

2022-11-04

Status

Released

Obsoleted

Not Assigned