Chemical Components in the PDB

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CT9 : Summary

Code

CT9

One-letter code

X

Molecule name

4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-({5-[(trans-4-aminocyclohexyl)amino]-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzenesulfonamide
OpenEye OEToolkits 1.5.0 4-[[5-[(4-aminocyclohexyl)amino]-3-propan-2-yl-pyrazolo[5,1-b]pyrimidin-7-yl]amino]-N,N-dimethyl-benzenesulfonamide

Formula

C23 H33 N7 O2 S

Formal charge

0

Molecular weight

471.619 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N(C)C)c1ccc(cc1)Nc2cc(nc3c(cnn23)C(C)C)NC4CCC(N)CC4
SMILES CACTVS 3.341 CC(C)c1cnn2c(Nc3ccc(cc3)[S](=O)(=O)N(C)C)cc(N[CH]4CC[CH](N)CC4)nc12
SMILES OpenEye OEToolkits 1.5.0 CC(C)c1cnn2c1nc(cc2Nc3ccc(cc3)S(=O)(=O)N(C)C)NC4CCC(CC4)N
Canonical SMILES CACTVS 3.341 CC(C)c1cnn2c(Nc3ccc(cc3)[S](=O)(=O)N(C)C)cc(N[C@H]4CC[C@H](N)CC4)nc12
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)c1cnn2c1nc(cc2Nc3ccc(cc3)S(=O)(=O)N(C)C)NC4CCC(CC4)N

IUPAC InChI

InChI=1S/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/t16-,17-

IUPAC InChI key

MDIWBYRNTPTYQI-QAQDUYKDSA-N
CT9

wwPDB Information

Atom count

66 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-01-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned