Chemical Components in the PDB

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8CO : Summary

Code

8CO

One-letter code

X

Molecule name

N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-methyl-propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-methyl-propanamide

Formula

C20 H19 Cl N2 O5

Formal charge

0

Molecular weight

402.828 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)c2c(NC(=O)C(C)C)onc2c3cc(Cl)c(O)cc3O
SMILES OpenEye OEToolkits 2.0.6 CC(C)C(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)c2c(NC(=O)C(C)C)onc2c3cc(Cl)c(O)cc3O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)C(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC

IUPAC InChI

InChI=1S/C20H19ClN2O5/c1-10(2)19(26)22-20-17(11-4-6-12(27-3)7-5-11)18(23-28-20)13-8-14(21)16(25)9-15(13)24/h4-10,24-25H,1-3H3,(H,22,26)

IUPAC InChI key

QKMQJLLMNRRTJB-UHFFFAOYSA-N
8CO

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-10

Last modified at

2018-06-15

Status

Released

Obsoleted

Not Assigned