Chemical Components in the PDB

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OTQ : Summary

Code

OTQ

One-letter code

X

Molecule name

(2~{S})-2-(5-nitrofuran-2-yl)-2,3,5,6,7,8-hexahydro-1~{H}-[1]benzothiolo[2,3-d]pyrimidin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 (2~{S})-2-(5-nitrofuran-2-yl)-2,3,5,6,7,8-hexahydro-1~{H}-[1]benzothiolo[2,3-d]pyrimidin-4-one

Formula

C14 H13 N3 O4 S

Formal charge

0

Molecular weight

319.336 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 [O-][N+](=O)c1oc(cc1)[CH]2NC(=O)c3c(N2)sc4CCCCc34
SMILES OpenEye OEToolkits 3.1.0.0 c1cc(oc1C2Nc3c(c4c(s3)CCCC4)C(=O)N2)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 [O-][N+](=O)c1oc(cc1)[C@H]2NC(=O)c3c(N2)sc4CCCCc34
Canonical SMILES OpenEye OEToolkits 3.1.0.0 c1cc(oc1[C@@H]2Nc3c(c4c(s3)CCCC4)C(=O)N2)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C14H14N3O4S/c18-13-11-7-3-1-2-4-9(7)22-14(11)16-12(15-13)8-5-6-10(21-8)17(19)20/h5-6,12,16,19H,1-4H2,(H,15,18)/t12-/m0/s1

IUPAC InChI key

MOKSPNCNIWVHBB-LBPRGKRZSA-N
OTQ

wwPDB Information

Atom count

35 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-04

Last modified at

2022-05-02

Status

Released

Obsoleted

Not Assigned