Chemical Components in the PDB

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8CR : Summary

Code

8CR

One-letter code

X

Molecule name

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

Formula

C21 H21 Cl N2 O5

Formal charge

0

Molecular weight

416.855 Da

SMILES

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

IUPAC InChI

InChI=1S/C21H21ClN2O5/c1-21(2,3)20(27)23-19-17(11-5-7-12(28-4)8-6-11)18(24-29-19)13-9-14(22)16(26)10-15(13)25/h5-10,25-26H,1-4H3,(H,23,27)

IUPAC InChI key

DXGLAMIYOFRRGF-UHFFFAOYSA-N
8CR

wwPDB Information

Atom count

50 (29 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