Chemical Components in the PDB

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SCJ : Summary

Code

SCJ

One-letter code

X

Molecule name

3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits 1.5.0 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[5,1-b]pyrimidin-7-amine

Formula

C18 H14 Br N5

Formal charge

0

Molecular weight

380.241 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc1cnn2c(cc(nc12)c3ccccc3)NCc4cccnc4
SMILES CACTVS 3.341 Brc1cnn2c(NCc3cccnc3)cc(nc12)c4ccccc4
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2cc(n3c(n2)c(cn3)Br)NCc4cccnc4
Canonical SMILES CACTVS 3.341 Brc1cnn2c(NCc3cccnc3)cc(nc12)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2cc(n3c(n2)c(cn3)Br)NCc4cccnc4

IUPAC InChI

InChI=1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-5-4-8-20-10-13)9-16(23-18(15)24)14-6-2-1-3-7-14/h1-10,12,21H,11H2

IUPAC InChI key

SMIZFGZXFDGISG-UHFFFAOYSA-N
SCJ

wwPDB Information

Atom count

38 (24 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