Chemical Components in the PDB

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FHX : Summary

Code

FHX

One-letter code

X

Molecule name

3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxidanylidene-propanenitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[(3~{S},4~{R})-3-methyl-7-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxidanylidene-propanenitrile

Formula

C16 H18 N6 O

Formal charge

0

Molecular weight

310.354 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1CN(C(=O)CC#N)[C]12CCN(C2)c3ncnc4[nH]ccc34
SMILES OpenEye OEToolkits 2.0.7 CC1CN(C12CCN(C2)c3c4cc[nH]c4ncn3)C(=O)CC#N
Canonical SMILES CACTVS 3.385 C[C@H]1CN(C(=O)CC#N)[C@]12CCN(C2)c3ncnc4[nH]ccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1CN([C@]12CCN(C2)c3c4cc[nH]c4ncn3)C(=O)CC#N

IUPAC InChI

InChI=1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/t11-,16-/m0/s1

IUPAC InChI key

LOWWYYZBZNSPDT-ZBEGNZNMSA-N
FHX

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-14

Last modified at

2020-06-19

Status

Released

Obsoleted

Not Assigned