Chemical Components in the PDB

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0S8 : Summary

Code

0S8

One-letter code

X

Molecule name

5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.6 5-bromanyl-N4-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

Formula

C16 H20 Br N7 O2

Formal charge

0

Molecular weight

422.28 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1c(nc(nc1)NCc2onc(c2)C)Nc3cc(nn3)CCCOC
SMILES CACTVS 3.370 COCCCc1cc([nH]n1)Nc2nc(NCc3onc(C)c3)ncc2Br
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(on1)CNc2ncc(c(n2)Nc3cc(n[nH]3)CCCOC)Br
Canonical SMILES CACTVS 3.370 COCCCc1cc([nH]n1)Nc2nc(NCc3onc(C)c3)ncc2Br
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(on1)CNc2ncc(c(n2)Nc3cc(n[nH]3)CCCOC)Br

IUPAC InChI

InChI=1S/C16H20BrN7O2/c1-10-6-12(26-24-10)8-18-16-19-9-13(17)15(21-16)20-14-7-11(22-23-14)4-3-5-25-2/h6-7,9H,3-5,8H2,1-2H3,(H3,18,19,20,21,22,23)

IUPAC InChI key

GRMVXENVVBTWDY-UHFFFAOYSA-N
0S8

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-17

Last modified at

2012-06-01

Status

Released

Obsoleted

Not Assigned