Chemical Components in the PDB

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S1Z : Summary

Code

S1Z

One-letter code

X

Molecule name

(2~{R})-2-[[3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-2-[[3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol

Formula

C17 H18 N6 O

Formal charge

0

Molecular weight

322.364 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[CH](CO)Nc1ccc2ncc(n2n1)c3ccc4n[nH]cc4c3
SMILES OpenEye OEToolkits 2.0.7 CCC(CO)Nc1ccc2ncc(n2n1)c3ccc4c(c3)c[nH]n4
Canonical SMILES CACTVS 3.385 CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc4n[nH]cc4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc4c(c3)c[nH]n4

IUPAC InChI

InChI=1S/C17H18N6O/c1-2-13(10-24)20-16-5-6-17-18-9-15(23(17)22-16)11-3-4-14-12(7-11)8-19-21-14/h3-9,13,24H,2,10H2,1H3,(H,19,21)(H,20,22)/t13-/m1/s1

IUPAC InChI key

ZGMMFRHRGWCVND-CYBMUJFWSA-N
S1Z

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-06

Last modified at

2020-11-13

Status

Released

Obsoleted

Not Assigned