Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

NS9 : Summary

Code

NS9

One-letter code

X

Molecule name

(2S,3S)-3-{[7-(benzylamino)-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino}butane-1,2,4-triol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3S)-3-{[7-(benzylamino)-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino}butane-1,2,4-triol
OpenEye OEToolkits 1.7.0 (2S,3S)-3-[[7-(phenylmethylamino)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol

Formula

C20 H27 N5 O3

Formal charge

0

Molecular weight

385.46 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c(cc(NCc1ccccc1)n3ncc(c23)C(C)C)NC(C(O)CO)CO
SMILES CACTVS 3.370 CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH](CO)[CH](O)CO)nc12
SMILES OpenEye OEToolkits 1.7.0 CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NC(CO)C(CO)O
Canonical SMILES CACTVS 3.370 CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)c1cnn2c1nc(cc2NCc3ccccc3)N[C@@H](CO)[C@@H](CO)O

IUPAC InChI

InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1

IUPAC InChI key

KRIWIRSMQRQYJG-DLBZAZTESA-N
NS9

wwPDB Information

Atom count

55 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned