Chemical Components in the PDB

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OLR : Summary

Code

OLR

One-letter code

X

Molecule name

6-[(1~{S})-1-[1-[5-(2-hydroxyethyloxy)pyridin-2-yl]pyrazol-3-yl]ethyl]-3~{H}-1,3-benzothiazol-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 6-[(1~{S})-1-[1-[5-(2-hydroxyethyloxy)pyridin-2-yl]pyrazol-3-yl]ethyl]-3~{H}-1,3-benzothiazol-2-one

Formula

C19 H18 N4 O3 S

Formal charge

0

Molecular weight

382.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](c1ccc2NC(=O)Sc2c1)c3ccn(n3)c4ccc(OCCO)cn4
SMILES OpenEye OEToolkits 3.1.0.0 CC(c1ccc2c(c1)SC(=O)N2)c3ccn(n3)c4ccc(cn4)OCCO
Canonical SMILES CACTVS 3.385 C[C@@H](c1ccc2NC(=O)Sc2c1)c3ccn(n3)c4ccc(OCCO)cn4
Canonical SMILES OpenEye OEToolkits 3.1.0.0 C[C@@H](c1ccc2c(c1)SC(=O)N2)c3ccn(n3)c4ccc(cn4)OCCO

IUPAC InChI

InChI=1S/C19H18N4O3S/c1-12(13-2-4-16-17(10-13)27-19(25)21-16)15-6-7-23(22-15)18-5-3-14(11-20-18)26-9-8-24/h2-7,10-12,24H,8-9H2,1H3,(H,21,25)/t12-/m0/s1

IUPAC InChI key

HLTKOFPQDKJCAN-LBPRGKRZSA-N
OLR

wwPDB Information

Atom count

45 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-14

Last modified at

2023-04-14

Status

Released

Obsoleted

Not Assigned