Chemical Components in the PDB

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VT5 : Summary

Code

VT5

One-letter code

X

Molecule name

(2~{R})-1-(4-chloranyl-2-fluoranyl-phenyl)-2-cyclohexyl-3-ethanoyl-4-oxidanyl-2~{H}-pyrrol-5-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-1-(4-chloranyl-2-fluoranyl-phenyl)-2-cyclohexyl-3-ethanoyl-4-oxidanyl-2~{H}-pyrrol-5-one

Formula

C18 H19 Cl F N O3

Formal charge

0

Molecular weight

351.8 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)C1=C(O)C(=O)N([CH]1C2CCCCC2)c3ccc(Cl)cc3F
SMILES OpenEye OEToolkits 2.0.6 CC(=O)C1=C(C(=O)N(C1C2CCCCC2)c3ccc(cc3F)Cl)O
Canonical SMILES CACTVS 3.385 CC(=O)C1=C(O)C(=O)N([C@@H]1C2CCCCC2)c3ccc(Cl)cc3F
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)C1=C(C(=O)N([C@@H]1C2CCCCC2)c3ccc(cc3F)Cl)O

IUPAC InChI

InChI=1S/C18H19ClFNO3/c1-10(22)15-16(11-5-3-2-4-6-11)21(18(24)17(15)23)14-8-7-12(19)9-13(14)20/h7-9,11,16,23H,2-6H2,1H3/t16-/m1/s1

IUPAC InChI key

VQNLJXWZGVRLBA-MRXNPFEDSA-N
VT5

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-19

Last modified at

2016-12-09

Status

Released

Obsoleted

Not Assigned