Chemical Components in the PDB

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DT4 : Summary

Code

DT4

One-letter code

X

Molecule name

4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-({5-[(trans-4-aminocyclohexyl)amino][1,2,4]triazolo[1,5-a]pyrimidin-7-yl}amino)benzenesulfonamide
OpenEye OEToolkits 1.5.0 4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[5,1-b]pyrimidin-7-yl]amino]benzenesulfonamide

Formula

C17 H22 N8 O2 S

Formal charge

0

Molecular weight

402.474 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N)c1ccc(cc1)Nc2cc(nc3ncnn23)NC4CCC(N)CC4
SMILES CACTVS 3.341 N[CH]1CC[CH](CC1)Nc2cc(Nc3ccc(cc3)[S](N)(=O)=O)n4ncnc4n2
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1Nc2cc(nc3n2ncn3)NC4CCC(CC4)N)S(=O)(=O)N
Canonical SMILES CACTVS 3.341 N[C@@H]1CC[C@H](CC1)Nc2cc(Nc3ccc(cc3)[S](N)(=O)=O)n4ncnc4n2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1Nc2cc(nc3n2ncn3)NC4CCC(CC4)N)S(=O)(=O)N

IUPAC InChI

InChI=1S/C17H22N8O2S/c18-11-1-3-12(4-2-11)22-15-9-16(25-17(24-15)20-10-21-25)23-13-5-7-14(8-6-13)28(19,26)27/h5-12,23H,1-4,18H2,(H2,19,26,27)(H,20,21,22,24)/t11-,12-

IUPAC InChI key

LVRKQJAEQWVSCM-HAQNSBGRSA-N
DT4

wwPDB Information

Atom count

50 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-11-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned