Chemical Components in the PDB

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MK2 : Summary

Code

MK2

One-letter code

X

Molecule name

N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 11.02 N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.6.1 N4-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine

Formula

C19 H14 N6 O

Formal charge

0

Molecular weight

342.354 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 n1ccc(nc1N)Nc4cc(c3oc2ccccc2c3)c5c(c4)cnn5
SMILES CACTVS 3.352 Nc1nccc(Nc2cc3cn[nH]c3c(c2)c4oc5ccccc5c4)n1
SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)cc(o2)c3cc(cc4c3[nH]nc4)Nc5ccnc(n5)N
Canonical SMILES CACTVS 3.352 Nc1nccc(Nc2cc3cn[nH]c3c(c2)c4oc5ccccc5c4)n1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)cc(o2)c3cc(cc4c3[nH]nc4)Nc5ccnc(n5)N

IUPAC InChI

InChI=1S/C19H14N6O/c20-19-21-6-5-17(24-19)23-13-7-12-10-22-25-18(12)14(9-13)16-8-11-3-1-2-4-15(11)26-16/h1-10H,(H,22,25)(H3,20,21,23,24)

IUPAC InChI key

IQDDLNJTLVXFQA-UHFFFAOYSA-N
MK2

wwPDB Information

Atom count

40 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-22

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned