Chemical Components in the PDB

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UC1 : Summary

Code

UC1

One-letter code

X

Molecule name

2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE

Synonyms

UC781

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-methylfuran-3-carbothioamide
OpenEye OEToolkits 1.5.0 N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-methyl-furan-3-carbothioamide

Formula

C17 H18 Cl N O2 S

Formal charge

0

Molecular weight

335.848 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 S=C(Nc1ccc(Cl)c(OC\C=C(/C)C)c1)c2c(occ2)C
SMILES CACTVS 3.341 CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl
SMILES OpenEye OEToolkits 1.5.0 Cc1c(cco1)C(=S)Nc2ccc(c(c2)OCC=C(C)C)Cl
Canonical SMILES CACTVS 3.341 CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(cco1)C(=S)Nc2ccc(c(c2)OCC=C(C)C)Cl

IUPAC InChI

InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)

IUPAC InChI key

YZHIXLCGPOTQNB-UHFFFAOYSA-N
UC1

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned