Chemical Components in the PDB

pdbe.org/chem
spacer

ZY6 : Summary

Code

ZY6

One-letter code

X

Molecule name

1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine
OpenEye OEToolkits 1.6.1 [(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine

Formula

C17 H19 N5 O

Formal charge

0

Molecular weight

309.366 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2cc1c(c(cnc1n2)c3ccccc3)N4CC(OCC4)CN
SMILES CACTVS 3.352 NC[CH]1CN(CCO1)c2c3cn[nH]c3ncc2c4ccccc4
SMILES OpenEye OEToolkits 1.6.1 c1ccc(cc1)c2cnc3c(c2N4CCOC(C4)CN)cn[nH]3
Canonical SMILES CACTVS 3.352 NC[C@H]1CN(CCO1)c2c3cn[nH]c3ncc2c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.6.1 c1ccc(cc1)c2cnc3c(c2N4CCO[C@H](C4)CN)cn[nH]3

IUPAC InChI

InChI=1S/C17H19N5O/c18-8-13-11-22(6-7-23-13)16-14(12-4-2-1-3-5-12)9-19-17-15(16)10-20-21-17/h1-5,9-10,13H,6-8,11,18H2,(H,19,20,21)/t13-/m0/s1

IUPAC InChI key

YBRZCAKSBYWZTC-ZDUSSCGKSA-N
ZY6

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned