Chemical Components in the PDB

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O1S : Summary

Code

O1S

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C15 H17 N5 O S

Formal charge

0

Molecular weight

315.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c(cn1)c2sc4c(c2)N=C(CN3CCCC3)NC4=O)C
SMILES CACTVS 3.385 Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)CN4CCCC4
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)CN4CCCC4
Canonical SMILES CACTVS 3.385 Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)CN4CCCC4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)CN4CCCC4

IUPAC InChI

InChI=1S/C15H17N5OS/c1-9-10(7-16-19-9)12-6-11-14(22-12)15(21)18-13(17-11)8-20-4-2-3-5-20/h6-7H,2-5,8H2,1H3,(H,16,19)(H,17,18,21)

IUPAC InChI key

MUYIKPWUBQUQAV-UHFFFAOYSA-N
O1S

wwPDB Information

Atom count

39 (22 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