Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

VOP : Summary

Code

VOP

One-letter code

X

Molecule name

[6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)-1H-indazol-1-yl]acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)-1H-indazol-1-yl]acetic acid
OpenEye OEToolkits 2.0.7 2-[6-[(1~{S})-1-(2-azanyl-6-fluoranyl-quinolin-3-yl)oxyethyl]-5-pyrazol-1-yl-indazol-1-yl]ethanoic acid

Formula

C23 H19 F N6 O3

Formal charge

0

Molecular weight

446.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(c(cc2cnn(c12)CC(O)=O)n3nccc3)C(C)Oc4c(nc5c(c4)cc(cc5)F)N
SMILES CACTVS 3.385 C[CH](Oc1cc2cc(F)ccc2nc1N)c3cc4n(CC(O)=O)ncc4cc3n5cccn5
SMILES OpenEye OEToolkits 2.0.7 CC(c1cc2c(cc1n3cccn3)cnn2CC(=O)O)Oc4cc5cc(ccc5nc4N)F
Canonical SMILES CACTVS 3.385 C[C@H](Oc1cc2cc(F)ccc2nc1N)c3cc4n(CC(O)=O)ncc4cc3n5cccn5
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1cc2c(cc1n3cccn3)cnn2CC(=O)O)Oc4cc5cc(ccc5nc4N)F

IUPAC InChI

InChI=1S/C23H19FN6O3/c1-13(33-21-9-14-7-16(24)3-4-18(14)28-23(21)25)17-10-19-15(11-27-30(19)12-22(31)32)8-20(17)29-6-2-5-26-29/h2-11,13H,12H2,1H3,(H2,25,28)(H,31,32)/t13-/m0/s1

IUPAC InChI key

WCNGWEDHZJYDQQ-ZDUSSCGKSA-N
VOP

wwPDB Information

Atom count

52 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-31

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned