Chemical Components in the PDB

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BZ1 : Summary

Code

BZ1

One-letter code

X

Molecule name

(+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE

Synonyms

Brinzolamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-4-(ethylamino)-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
OpenEye OEToolkits 1.7.6 (4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-bis(oxidanylidene)-3,4-dihydrothieno[3,2-e][1,2]thiazine-6-sulfonamide

Formula

C12 H21 N3 O5 S3

Formal charge

0

Molecular weight

383.507 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1sc2c(c1)C(NCC)CN(S2(=O)=O)CCCOC)N
SMILES CACTVS 3.385 CCN[CH]1CN(CCCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 CCNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCCOC
Canonical SMILES CACTVS 3.385 CCN[C@H]1CN(CCCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCN[C@H]1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCCOC

IUPAC InChI

InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1

IUPAC InChI key

HCRKCZRJWPKOAR-JTQLQIEISA-N
BZ1

wwPDB Information

Atom count

44 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned