Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

KVB : Summary

Code

KVB

One-letter code

X

Molecule name

2-[4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]ethanoic acid

Formula

C32 H24 F3 N O3

Formal charge

0

Molecular weight

527.533 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)Cc1ccc(COc2cccc(c2)c3c(Cc4ccccc4)cnc5c3cccc5C(F)(F)F)cc1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)Cc2cnc3c(c2c4cccc(c4)OCc5ccc(cc5)CC(=O)O)cccc3C(F)(F)F
Canonical SMILES CACTVS 3.385 OC(=O)Cc1ccc(COc2cccc(c2)c3c(Cc4ccccc4)cnc5c3cccc5C(F)(F)F)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)Cc2cnc3c(c2c4cccc(c4)OCc5ccc(cc5)CC(=O)O)cccc3C(F)(F)F

IUPAC InChI

InChI=1S/C32H24F3NO3/c33-32(34,35)28-11-5-10-27-30(25(19-36-31(27)28)16-21-6-2-1-3-7-21)24-8-4-9-26(18-24)39-20-23-14-12-22(13-15-23)17-29(37)38/h1-15,18-19H,16-17,20H2,(H,37,38)

IUPAC InChI key

VXHRQVMQVYQGQG-UHFFFAOYSA-N
KVB

wwPDB Information

Atom count

63 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-29

Last modified at

2019-11-22

Status

Released

Obsoleted

Not Assigned