Chemical Components in the PDB

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WYC : Summary

Code

WYC

One-letter code

X

Molecule name

2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]ethanoylamino]-5-chloranyl-benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]ethanoylamino]-5-chloranyl-benzoic acid

Formula

C18 H12 Cl F6 N O3 S

Formal charge

0

Molecular weight

471.801 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cc(Cl)ccc1NC(=O)CSCc2cc(cc(c2)C(F)(F)F)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1Cl)C(=O)O)NC(=O)CSCc2cc(cc(c2)C(F)(F)F)C(F)(F)F
Canonical SMILES CACTVS 3.385 OC(=O)c1cc(Cl)ccc1NC(=O)CSCc2cc(cc(c2)C(F)(F)F)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1Cl)C(=O)O)NC(=O)CSCc2cc(cc(c2)C(F)(F)F)C(F)(F)F

IUPAC InChI

InChI=1S/C18H12ClF6NO3S/c19-12-1-2-14(13(6-12)16(28)29)26-15(27)8-30-7-9-3-10(17(20,21)22)5-11(4-9)18(23,24)25/h1-6H,7-8H2,(H,26,27)(H,28,29)

IUPAC InChI key

KDPCUGVFKIBQOY-UHFFFAOYSA-N
WYC

wwPDB Information

Atom count

42 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-23

Last modified at

2024-03-01

Status

Released

Obsoleted

Not Assigned