Chemical Components in the PDB

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5T6 : Summary

Code

5T6

One-letter code

X

Molecule name

(4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 (4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2-amine

Formula

C22 H18 Cl F2 N3 O2

Formal charge

0

Molecular weight

429.847 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(ccc1OC(F)F)[C]2(COC(=N2)N)c3cccc(c3)c4cncc(Cl)c4
SMILES OpenEye OEToolkits 2.0.4 Cc1cc(ccc1OC(F)F)C2(COC(=N2)N)c3cccc(c3)c4cc(cnc4)Cl
Canonical SMILES CACTVS 3.385 Cc1cc(ccc1OC(F)F)[C@]2(COC(=N2)N)c3cccc(c3)c4cncc(Cl)c4
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1cc(ccc1OC(F)F)[C@]2(COC(=N2)N)c3cccc(c3)c4cc(cnc4)Cl

IUPAC InChI

InChI=1S/C22H18ClF2N3O2/c1-13-7-17(5-6-19(13)30-20(24)25)22(12-29-21(26)28-22)16-4-2-3-14(8-16)15-9-18(23)11-27-10-15/h2-11,20H,12H2,1H3,(H2,26,28)/t22-/m0/s1

IUPAC InChI key

UQLVXWKMSVKVGL-QFIPXVFZSA-N
5T6

wwPDB Information

Atom count

48 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-27

Last modified at

2016-02-19

Status

Released

Obsoleted

Not Assigned