Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

CYZ : Summary

Code

CYZ

One-letter code

X

Molecule name

CYCLOTHIAZIDE

Synonyms

3-BICYCLO[2.2.1]HEPT-5-EN-2-YL-6-CHLORO-3,4- DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1 DIOXIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S)-3-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
OpenEye OEToolkits 1.5.0 (3S)-3-[(1S,4S,6S)-6-bicyclo[2.2.1]hept-2-enyl]-6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide

Formula

C14 H16 Cl N3 O4 S2

Formal charge

0

Molecular weight

389.878 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NC(N2)C4C3C=CC(C3)C4)N
SMILES CACTVS 3.341 N[S](=O)(=O)c1cc2c(N[CH](N[S]2(=O)=O)[CH]3C[CH]4C[CH]3C=C4)cc1Cl
SMILES OpenEye OEToolkits 1.5.0 c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C3CC4CC3C=C4
Canonical SMILES CACTVS 3.341 N[S](=O)(=O)c1cc2c(N[C@@H](N[S]2(=O)=O)[C@H]3C[C@@H]4C[C@H]3C=C4)cc1Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N[C@H](N2)[C@H]3C[C@@H]4C[C@H]3C=C4

IUPAC InChI

InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)/t7-,8+,9-,14-/m0/s1

IUPAC InChI key

BOCUKUHCLICSIY-KSCJFIISSA-N
CYZ

wwPDB Information

Atom count

40 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-04-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned