Chemical Components in the PDB

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2TF : Summary

Code

2TF

One-letter code

X

Molecule name

(2S)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-3,3,3-trifluoropropane-1,2-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-3,3,3-trifluoropropane-1,2-diol
OpenEye OEToolkits 1.7.6 (2S)-2-[4-[(2S)-4-(6-azanylpyridin-3-yl)sulfonyl-2-prop-1-ynyl-piperazin-1-yl]phenyl]-3,3,3-tris(fluoranyl)propane-1,2-diol

Formula

C21 H23 F3 N4 O4 S

Formal charge

0

Molecular weight

484.492 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)C(O)(C(F)(F)F)CO)CC3
SMILES CACTVS 3.385 CC#C[CH]1CN(CCN1c2ccc(cc2)[C](O)(CO)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3
SMILES OpenEye OEToolkits 1.7.6 CC#CC1CN(CCN1c2ccc(cc2)C(CO)(C(F)(F)F)O)S(=O)(=O)c3ccc(nc3)N
Canonical SMILES CACTVS 3.385 CC#C[C@H]1CN(CCN1c2ccc(cc2)[C@](O)(CO)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3
Canonical SMILES OpenEye OEToolkits 1.7.6 CC#C[C@H]1CN(CCN1c2ccc(cc2)[C@](CO)(C(F)(F)F)O)S(=O)(=O)c3ccc(nc3)N

IUPAC InChI

InChI=1S/C21H23F3N4O4S/c1-2-3-17-13-27(33(31,32)18-8-9-19(25)26-12-18)10-11-28(17)16-6-4-15(5-7-16)20(30,14-29)21(22,23)24/h4-9,12,17,29-30H,10-11,13-14H2,1H3,(H2,25,26)/t17-,20+/m0/s1

IUPAC InChI key

HZYIALCWDCIMRP-FXAWDEMLSA-N
2TF

wwPDB Information

Atom count

56 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-29

Last modified at

2014-07-25

Status

Released

Obsoleted

Not Assigned