Chemical Components in the PDB

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C9B : Summary

Code

C9B

One-letter code

X

Molecule name

(3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine

Formula

C16 H16 N4 O

Formal charge

0

Molecular weight

280.324 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C1CN([CH](CO1)c2ccccc2)c3ccnc4n[nH]cc34
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2COCCN2c3ccnc4c3c[nH]n4
Canonical SMILES CACTVS 3.385 C1CN([C@H](CO1)c2ccccc2)c3ccnc4n[nH]cc34
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)[C@H]2COCCN2c3ccnc4c3c[nH]n4

IUPAC InChI

InChI=1S/C16H16N4O/c1-2-4-12(5-3-1)15-11-21-9-8-20(15)14-6-7-17-16-13(14)10-18-19-16/h1-7,10,15H,8-9,11H2,(H,17,18,19)/t15-/m1/s1

IUPAC InChI key

SHOIDMMLBCSHEP-OAHLLOKOSA-N
C9B

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-23

Last modified at

2018-03-02

Status

Released

Obsoleted

Not Assigned