Chemical Components in the PDB

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8HV : Summary

Code

8HV

One-letter code

X

Molecule name

5-fluoro-N-{4-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-isoindole-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-fluoro-N-{4-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-isoindole-2-carboxamide
OpenEye OEToolkits 2.0.6 5-fluoranyl-~{N}-[4-[1-(2-methyl-2-oxidanyl-propanoyl)piperidin-4-yl]phenyl]isoindole-2-carboxamide

Formula

C24 H26 F N3 O3

Formal charge

0

Molecular weight

423.48 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(n2cc1c(ccc(F)c1)c2)=O)c4ccc(C3CCN(CC3)C(=O)C(C)(O)C)cc4
SMILES CACTVS 3.385 CC(C)(O)C(=O)N1CCC(CC1)c2ccc(NC(=O)n3cc4ccc(F)cc4c3)cc2
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C(=O)N1CCC(CC1)c2ccc(cc2)NC(=O)n3cc4ccc(cc4c3)F)O
Canonical SMILES CACTVS 3.385 CC(C)(O)C(=O)N1CCC(CC1)c2ccc(NC(=O)n3cc4ccc(F)cc4c3)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C(=O)N1CCC(CC1)c2ccc(cc2)NC(=O)n3cc4ccc(cc4c3)F)O

IUPAC InChI

InChI=1S/C24H26FN3O3/c1-24(2,31)22(29)27-11-9-17(10-12-27)16-4-7-21(8-5-16)26-23(30)28-14-18-3-6-20(25)13-19(18)15-28/h3-8,13-15,17,31H,9-12H2,1-2H3,(H,26,30)

IUPAC InChI key

XZCZXZPDNUPSAB-UHFFFAOYSA-N
8HV

wwPDB Information

Atom count

57 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-09

Last modified at

2017-06-23

Status

Released

Obsoleted

Not Assigned