Chemical Components in the PDB

pdbe.org/chem
spacer

1JV : Summary

Code

1JV

One-letter code

X

Molecule name

2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)propan-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)propan-2-ol
OpenEye OEToolkits 1.7.6 2-methyl-1-[4-[2-[2-[2,2,2-tris(fluoranyl)ethyl]-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]propan-2-ol

Formula

C22 H21 F3 N6 O2 S

Formal charge

0

Molecular weight

490.501 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)Cn5ncnc5c1nc4c(s1)CCOc3cc(c2cn(nc2)CC(O)(C)C)ccc34
SMILES CACTVS 3.370 CC(C)(O)Cn1cc(cn1)c2ccc3c(OCCc4sc(nc34)c5ncnn5CC(F)(F)F)c2
SMILES OpenEye OEToolkits 1.7.6 CC(C)(Cn1cc(cn1)c2ccc-3c(c2)OCCc4c3nc(s4)c5ncnn5CC(F)(F)F)O
Canonical SMILES CACTVS 3.370 CC(C)(O)Cn1cc(cn1)c2ccc3c(OCCc4sc(nc34)c5ncnn5CC(F)(F)F)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(Cn1cc(cn1)c2ccc-3c(c2)OCCc4c3nc(s4)c5ncnn5CC(F)(F)F)O

IUPAC InChI

InChI=1S/C22H21F3N6O2S/c1-21(2,32)10-30-9-14(8-27-30)13-3-4-15-16(7-13)33-6-5-17-18(15)29-20(34-17)19-26-12-28-31(19)11-22(23,24)25/h3-4,7-9,12,32H,5-6,10-11H2,1-2H3

IUPAC InChI key

VRJUJTMBOARYOG-UHFFFAOYSA-N
1JV

wwPDB Information

Atom count

55 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-21

Last modified at

2013-08-23

Status

Released

Obsoleted

Not Assigned