Chemical Components in the PDB

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3Q3 : Summary

Code

3Q3

One-letter code

X

Molecule name

(2S)-4-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-N-phenylmorpholine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-4-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-N-phenylmorpholine-2-carboxamide
OpenEye OEToolkits 1.7.0 (2S,4R)-4-[2-azanyl-6-(3-azanyl-2H-indazol-6-yl)pyrimidin-4-yl]-N-phenyl-morpholine-2-carboxamide

Formula

C22 H22 N8 O2

Formal charge

0

Molecular weight

430.462 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccccc1)C5OCCN(c4nc(nc(c3ccc2c(N)nnc2c3)c4)N)C5
SMILES CACTVS 3.370 Nc1[nH]nc2cc(ccc12)c3cc(nc(N)n3)N4CCO[CH](C4)C(=O)Nc5ccccc5
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)NC(=O)C2CN(CCO2)c3cc(nc(n3)N)c4ccc5c(c4)n[nH]c5N
Canonical SMILES CACTVS 3.370 Nc1[nH]nc2cc(ccc12)c3cc(nc(N)n3)N4CCO[C@@H](C4)C(=O)Nc5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)NC(=O)[C@@H]2C[N@@](CCO2)c3cc(nc(n3)N)c4ccc5c(c4)n[nH]c5N

IUPAC InChI

InChI=1S/C22H22N8O2/c23-20-15-7-6-13(10-17(15)28-29-20)16-11-19(27-22(24)26-16)30-8-9-32-18(12-30)21(31)25-14-4-2-1-3-5-14/h1-7,10-11,18H,8-9,12H2,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t18-/m0/s1

IUPAC InChI key

NCSQDKMOKNQGSG-SFHVURJKSA-N
3Q3

wwPDB Information

Atom count

54 (32 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