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3N7 : Summary

Code

3N7

One-letter code

X

Molecule name

N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-1H-indazol-5-yl-6-methylpyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-(1H-indazol-5-yl)-6-methylpyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.0 N4-(5-cyclopropyl-1H-pyrazol-3-yl)-N2-(1H-indazol-5-yl)-6-methyl-pyrimidine-2,4-diamine

Formula

C18 H18 N8

Formal charge

0

Molecular weight

346.389 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(nc(cc1Nc2nnc(c2)C3CC3)C)Nc5cc4cnnc4cc5
SMILES CACTVS 3.370 Cc1cc(Nc2cc([nH]n2)C3CC3)nc(Nc4ccc5[nH]ncc5c4)n1
SMILES OpenEye OEToolkits 1.7.0 Cc1cc(nc(n1)Nc2ccc3c(c2)cn[nH]3)Nc4cc([nH]n4)C5CC5
Canonical SMILES CACTVS 3.370 Cc1cc(Nc2cc([nH]n2)C3CC3)nc(Nc4ccc5[nH]ncc5c4)n1
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1cc(nc(n1)Nc2ccc3c(c2)cn[nH]3)Nc4cc([nH]n4)C5CC5

IUPAC InChI

InChI=1S/C18H18N8/c1-10-6-16(22-17-8-15(25-26-17)11-2-3-11)23-18(20-10)21-13-4-5-14-12(7-13)9-19-24-14/h4-9,11H,2-3H2,1H3,(H,19,24)(H3,20,21,22,23,25,26)

IUPAC InChI key

IUWCYHHHQACRIT-UHFFFAOYSA-N
3N7

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-06-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned