Chemical Components in the PDB

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O1V : Summary

Code

O1V

One-letter code

X

Molecule name

2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4(3H)-one
OpenEye OEToolkits 2.0.7 2-[(2~{S})-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1~{H}-pyrazol-4-yl)-3~{H}-thieno[3,2-d]pyrimidin-4-one

Formula

C17 H19 N5 O S

Formal charge

0

Molecular weight

341.431 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c(cn1)c2sc3c(c2)N=C(NC3=O)C5CC4CCN5CC4)C
SMILES CACTVS 3.385 Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)[CH]4CC5CCN4CC5
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)C4CC5CCN4CC5
Canonical SMILES CACTVS 3.385 Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)[C@@H]4CC5CCN4CC5
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)[C@@H]4CC5CCN4CC5

IUPAC InChI

InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1

IUPAC InChI key

XGVXKJKTISMIOW-ZDUSSCGKSA-N
O1V

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-04

Last modified at

2020-01-10

Status

Released

Obsoleted

Not Assigned