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MI5 : Summary

Code

MI5

One-letter code

X

Molecule name

N-(3-methylisothiazol-5-yl)-3-(1-methyl-1H-pyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(1-methyl-1H-pyrazol-4-yl)-N-(3-methyl-1,2-thiazol-5-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits 1.7.0 3-methyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-1,2-thiazol-5-amine

Formula

C19 H22 N8 S

Formal charge

0

Molecular weight

394.497 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n5sc(Nc2n4ncc(c1cn(nc1)C)c4nc(c2)C3CCCNC3)cc5C
SMILES CACTVS 3.370 Cn1cc(cn1)c2cnn3c(Nc4snc(C)c4)cc(nc23)[CH]5CCCNC5
SMILES OpenEye OEToolkits 1.7.0 Cc1cc(sn1)Nc2cc(nc3n2ncc3c4cnn(c4)C)C5CCCNC5
Canonical SMILES CACTVS 3.370 Cn1cc(cn1)c2cnn3c(Nc4snc(C)c4)cc(nc23)[C@@H]5CCCNC5
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1cc(sn1)Nc2cc(nc3n2ncc3c4cnn(c4)C)[C@@H]5CCCNC5

IUPAC InChI

InChI=1S/C19H22N8S/c1-12-6-18(28-25-12)24-17-7-16(13-4-3-5-20-8-13)23-19-15(10-22-27(17)19)14-9-21-26(2)11-14/h6-7,9-11,13,20,24H,3-5,8H2,1-2H3/t13-/m1/s1

IUPAC InChI key

GZPYWHILDNLCNY-CYBMUJFWSA-N
MI5

wwPDB Information

Atom count

50 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-09-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned