Chemical Components in the PDB

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ZBD : Summary

Code

ZBD

One-letter code

X

Molecule name

4-{3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzyl]-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl}-N-[(2R)-4-hydroxybutan-2-yl]-N-methylbutanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzyl]-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl}-N-[(2R)-4-hydroxybutan-2-yl]-N-methylbutanamide
OpenEye OEToolkits 1.9.2 4-[3-[[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]methyl]-2,2-bis(oxidanylidene)-2$l^{6},1,3-benzothiadiazol-1-yl]-N-methyl-N-[(2R)-4-oxidanylbutan-2-yl]butanamide

Formula

C25 H29 F6 N3 O5 S

Formal charge

0

Molecular weight

597.57 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N2(c1ccccc1N(S2(=O)=O)CCCC(N(C(C)CCO)C)=O)Cc3ccc(cc3)C(C(F)(F)F)(O)C(F)(F)F
SMILES CACTVS 3.385 C[CH](CCO)N(C)C(=O)CCCN1c2ccccc2N(Cc3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[S]1(=O)=O
SMILES OpenEye OEToolkits 1.9.2 CC(CCO)N(C)C(=O)CCCN1c2ccccc2N(S1(=O)=O)Cc3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O
Canonical SMILES CACTVS 3.385 C[C@H](CCO)N(C)C(=O)CCCN1c2ccccc2N(Cc3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[S]1(=O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@H](CCO)N(C)C(=O)CCCN1c2ccccc2N(S1(=O)=O)Cc3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O

IUPAC InChI

InChI=1S/C25H29F6N3O5S/c1-17(13-15-35)32(2)22(36)8-5-14-33-20-6-3-4-7-21(20)34(40(33,38)39)16-18-9-11-19(12-10-18)23(37,24(26,27)28)25(29,30)31/h3-4,6-7,9-12,17,35,37H,5,8,13-16H2,1-2H3/t17-/m1/s1

IUPAC InChI key

SULHDXFOLGGHOR-QGZVFWFLSA-N
ZBD

wwPDB Information

Atom count

69 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-09

Last modified at

2015-04-17

Status

Released

Obsoleted

Not Assigned