Chemical Components in the PDB

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2TJ : Summary

Code

2TJ

One-letter code

X

Molecule name

4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]-N-methylbenzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]-N-methylbenzenesulfonamide
OpenEye OEToolkits 1.7.6 4-[(2S)-4-(6-azanylpyridin-3-yl)sulfonyl-2-prop-1-ynyl-piperazin-1-yl]-N-methyl-benzenesulfonamide

Formula

C19 H23 N5 O4 S2

Formal charge

0

Molecular weight

449.547 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)S(=O)(=O)NC)CC3
SMILES CACTVS 3.385 CN[S](=O)(=O)c1ccc(cc1)N2CCN(C[CH]2C#CC)[S](=O)(=O)c3ccc(N)nc3
SMILES OpenEye OEToolkits 1.7.6 CC#CC1CN(CCN1c2ccc(cc2)S(=O)(=O)NC)S(=O)(=O)c3ccc(nc3)N
Canonical SMILES CACTVS 3.385 CN[S](=O)(=O)c1ccc(cc1)N2CCN(C[C@@H]2C#CC)[S](=O)(=O)c3ccc(N)nc3
Canonical SMILES OpenEye OEToolkits 1.7.6 CC#C[C@H]1CN(CCN1c2ccc(cc2)S(=O)(=O)NC)S(=O)(=O)c3ccc(nc3)N

IUPAC InChI

InChI=1S/C19H23N5O4S2/c1-3-4-16-14-23(30(27,28)18-9-10-19(20)22-13-18)11-12-24(16)15-5-7-17(8-6-15)29(25,26)21-2/h5-10,13,16,21H,11-12,14H2,1-2H3,(H2,20,22)/t16-/m0/s1

IUPAC InChI key

AZCZVIWSFGSHOZ-INIZCTEOSA-N
2TJ

wwPDB Information

Atom count

53 (30 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