Chemical Components in the PDB

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3Q2 : Summary

Code

3Q2

One-letter code

X

Molecule name

6-{2-amino-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl}-2H-indazol-3-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-{2-amino-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl}-2H-indazol-3-amine
OpenEye OEToolkits 1.7.0 6-[2-azanyl-6-[(3R,4S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-2H-indazol-3-amine

Formula

C16 H19 N7 O

Formal charge

0

Molecular weight

325.368 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3c(nc(c2ccc1c(N)nnc1c2)cc3N4C(COCC4)C)N
SMILES CACTVS 3.370 C[CH]1COCCN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3
SMILES OpenEye OEToolkits 1.7.0 CC1COCCN1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N
Canonical SMILES CACTVS 3.370 C[C@@H]1COCCN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@@H]1COCC[N@@]1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N

IUPAC InChI

InChI=1S/C16H19N7O/c1-9-8-24-5-4-23(9)14-7-12(19-16(18)20-14)10-2-3-11-13(6-10)21-22-15(11)17/h2-3,6-7,9H,4-5,8H2,1H3,(H3,17,21,22)(H2,18,19,20)/t9-/m1/s1

IUPAC InChI key

WNVXQKKSIHKYCX-SECBINFHSA-N
3Q2

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-01-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned