Chemical Components in the PDB

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U6O : Summary

Code

U6O

One-letter code

X

Molecule name

2-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
OpenEye OEToolkits 2.0.7 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethyl-thiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid

Formula

C18 H19 N3 O4 S

Formal charge

0

Molecular weight

373.426 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1sc(C)c(C)c1c1nc(no1)C1CC1)C=1CCCC=1C(=O)O
SMILES CACTVS 3.385 Cc1sc(NC(=O)C2=C(CCC2)C(O)=O)c(c1C)c3onc(n3)C4CC4
SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(c1c2nc(no2)C3CC3)NC(=O)C4=C(CCC4)C(=O)O)C
Canonical SMILES CACTVS 3.385 Cc1sc(NC(=O)C2=C(CCC2)C(O)=O)c(c1C)c3onc(n3)C4CC4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(c1c2nc(no2)C3CC3)NC(=O)C4=C(CCC4)C(=O)O)C

IUPAC InChI

InChI=1S/C18H19N3O4S/c1-8-9(2)26-17(13(8)16-19-14(21-25-16)10-6-7-10)20-15(22)11-4-3-5-12(11)18(23)24/h10H,3-7H2,1-2H3,(H,20,22)(H,23,24)

IUPAC InChI key

RYWRDPDRJFAYQY-UHFFFAOYSA-N
U6O

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-09

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned