Chemical Components in the PDB

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SCX : Summary

Code

SCX

One-letter code

X

Molecule name

N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(2-aminopyrimidin-5-yl)methyl]-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits 1.5.0 N-[(2-aminopyrimidin-5-yl)methyl]-5-(2,6-difluorophenyl)-3-ethyl-pyrazolo[5,1-b]pyrimidin-7-amine

Formula

C19 H17 F2 N7

Formal charge

0

Molecular weight

381.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc4cccc(F)c4c1nc3c(cnn3c(c1)NCc2cnc(nc2)N)CC
SMILES CACTVS 3.341 CCc1cnn2c(NCc3cnc(N)nc3)cc(nc12)c4c(F)cccc4F
SMILES OpenEye OEToolkits 1.5.0 CCc1cnn2c1nc(cc2NCc3cnc(nc3)N)c4c(cccc4F)F
Canonical SMILES CACTVS 3.341 CCc1cnn2c(NCc3cnc(N)nc3)cc(nc12)c4c(F)cccc4F
Canonical SMILES OpenEye OEToolkits 1.5.0 CCc1cnn2c1nc(cc2NCc3cnc(nc3)N)c4c(cccc4F)F

IUPAC InChI

InChI=1S/C19H17F2N7/c1-2-12-10-26-28-16(23-7-11-8-24-19(22)25-9-11)6-15(27-18(12)28)17-13(20)4-3-5-14(17)21/h3-6,8-10,23H,2,7H2,1H3,(H2,22,24,25)

IUPAC InChI key

HQPVGVSQPQVZLD-UHFFFAOYSA-N
SCX

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-09-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned