Chemical Components in the PDB

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V90 : Summary

Code

V90

One-letter code

X

Molecule name

2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
OpenEye OEToolkits 1.7.6 2-(cyclooctylamino)-3,5,6-tris(fluoranyl)-4-(2-hydroxyethylsulfanyl)benzenesulfonamide

Formula

C16 H23 F3 N2 O3 S2

Formal charge

0

Molecular weight

412.491 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c2c(F)c(F)c(SCCO)c(F)c2NC1CCCCCCC1
SMILES CACTVS 3.385 N[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC2CCCCCCC2
SMILES OpenEye OEToolkits 1.7.6 C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)N)F)F)SCCO)F
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC2CCCCCCC2
Canonical SMILES OpenEye OEToolkits 1.7.6 C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)N)F)F)SCCO)F

IUPAC InChI

InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24)

IUPAC InChI key

ZUTOCUUMVDYVHW-UHFFFAOYSA-N
V90

wwPDB Information

Atom count

49 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-10

Last modified at

2015-01-23

Status

Released

Obsoleted

Not Assigned