Chemical Components in the PDB

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Y5I : Summary

Code

Y5I

One-letter code

X

Molecule name

3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic acid

Formula

C21 H20 F2 N2 O4 S

Formal charge

0

Molecular weight

434.456 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1sc(nn1)c2ccc(OCCCOc3ccc(CCC(O)=O)c(F)c3)c(F)c2
SMILES OpenEye OEToolkits 2.0.7 Cc1nnc(s1)c2ccc(c(c2)F)OCCCOc3ccc(c(c3)F)CCC(=O)O
Canonical SMILES CACTVS 3.385 Cc1sc(nn1)c2ccc(OCCCOc3ccc(CCC(O)=O)c(F)c3)c(F)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1nnc(s1)c2ccc(c(c2)F)OCCCOc3ccc(c(c3)F)CCC(=O)O

IUPAC InChI

InChI=1S/C21H20F2N2O4S/c1-13-24-25-21(30-13)15-4-7-19(18(23)11-15)29-10-2-9-28-16-6-3-14(17(22)12-16)5-8-20(26)27/h3-4,6-7,11-12H,2,5,8-10H2,1H3,(H,26,27)

IUPAC InChI key

GKRRPRIZEADZRR-UHFFFAOYSA-N
Y5I

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-06-12

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned