Chemical Components in the PDB

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7I4 : Summary

Code

7I4

One-letter code

X

Molecule name

1-[[2-fluoranyl-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[[2-fluoranyl-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

Formula

C23 H24 F N3 O3

Formal charge

0

Molecular weight

409.453 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)Cc1ccc(cc1)c2onc(n2)c3ccc(CN4CC(C4)C(O)=O)c(F)c3
SMILES OpenEye OEToolkits 2.0.7 CC(C)Cc1ccc(cc1)c2nc(no2)c3ccc(c(c3)F)CN4CC(C4)C(=O)O
Canonical SMILES CACTVS 3.385 CC(C)Cc1ccc(cc1)c2onc(n2)c3ccc(CN4CC(C4)C(O)=O)c(F)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)Cc1ccc(cc1)c2nc(no2)c3ccc(c(c3)F)CN4CC(C4)C(=O)O

IUPAC InChI

InChI=1S/C23H24FN3O3/c1-14(2)9-15-3-5-16(6-4-15)22-25-21(26-30-22)17-7-8-18(20(24)10-17)11-27-12-19(13-27)23(28)29/h3-8,10,14,19H,9,11-13H2,1-2H3,(H,28,29)

IUPAC InChI key

YBIFMTGYWXNIRZ-UHFFFAOYSA-N
7I4

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-01

Last modified at

2022-09-23

Status

Released

Obsoleted

Not Assigned