Chemical Components in the PDB

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8W8 : Summary

Code

8W8

One-letter code

X

Molecule name

2,2,2-tris(fluoranyl)-~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2,2,2-tris(fluoranyl)-~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]ethanamide

Formula

C25 H21 F4 N3 O3

Formal charge

0

Molecular weight

487.446 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cccc(c1)[CH](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[CH](C)NC(=O)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 CC(C(c1cccc(c1)OC)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C(F)(F)F
Canonical SMILES CACTVS 3.385 COc1cccc(c1)[C@@H](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[C@H](C)NC(=O)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]([C@@H](c1cccc(c1)OC)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C(F)(F)F

IUPAC InChI

InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1

IUPAC InChI key

FCNQMDSJHADDFT-WNSKOXEYSA-N
8W8

wwPDB Information

Atom count

56 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-16

Last modified at

2017-09-29

Status

Released

Obsoleted

Not Assigned