Chemical Components in the PDB

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V51 : Summary

Code

V51

One-letter code

X

Molecule name

4-(1-adamantylamino)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 4-(1-adamantylamino)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide

Formula

C16 H18 F4 N2 O2 S

Formal charge

0

Molecular weight

378.385 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)c1c(F)c(F)c(NC23CC4CC(CC(C4)C2)C3)c(F)c1F
SMILES OpenEye OEToolkits 2.0.5 C1C2CC3CC1CC(C2)(C3)Nc4c(c(c(c(c4F)F)S(=O)(=O)N)F)F
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1c(F)c(F)c(NC23CC4CC(CC(C4)C2)C3)c(F)c1F
Canonical SMILES OpenEye OEToolkits 2.0.5 C1C2CC3CC1CC(C2)(C3)Nc4c(c(c(c(c4F)F)S(=O)(=O)N)F)F

IUPAC InChI

InChI=1S/C16H18F4N2O2S/c17-10-12(19)15(25(21,23)24)13(20)11(18)14(10)22-16-4-7-1-8(5-16)3-9(2-7)6-16/h7-9,22H,1-6H2,(H2,21,23,24)/t7-,8+,9-,16-

IUPAC InChI key

JWHCFABOVLDALW-IGOHWLOGSA-N
V51

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-27

Last modified at

2017-08-11

Status

Released

Obsoleted

Not Assigned