Chemical Components in the PDB

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K85 : Summary

Code

K85

One-letter code

X

Molecule name

propan-2-yl 3-{3-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}propanoate

Synonyms

KPT-185

Systematic names

ProgramVersionName
ACDLabs 12.01 propan-2-yl 3-{3-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}propanoate
OpenEye OEToolkits 1.7.6 propan-2-yl 3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanoate

Formula

C16 H18 F3 N3 O3

Formal charge

0

Molecular weight

357.328 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c2cc(c1ncn(n1)CCC(=O)OC(C)C)cc(OC)c2
SMILES CACTVS 3.370 COc1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)OC(C)C)n2
SMILES OpenEye OEToolkits 1.7.6 CC(C)OC(=O)CCn1cnc(n1)c2cc(cc(c2)OC)C(F)(F)F
Canonical SMILES CACTVS 3.370 COc1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)OC(C)C)n2
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)OC(=O)CCn1cnc(n1)c2cc(cc(c2)OC)C(F)(F)F

IUPAC InChI

InChI=1S/C16H18F3N3O3/c1-10(2)25-14(23)4-5-22-9-20-15(21-22)11-6-12(16(17,18)19)8-13(7-11)24-3/h6-10H,4-5H2,1-3H3

IUPAC InChI key

QJLVYXNWBWLHFD-UHFFFAOYSA-N
K85

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-23

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned