Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

XOW : Summary

Code

XOW

One-letter code

X

Molecule name

5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol
OpenEye OEToolkits 2.0.7 5-fluoranyl-2-[[[3-(1~{H}-imidazol-2-yl)pyridin-2-yl]amino]methyl]phenol

Formula

C15 H13 F N4 O

Formal charge

0

Molecular weight

284.288 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(CNc2ncccc2c2ncc[NH]2)c(O)c1
SMILES CACTVS 3.385 Oc1cc(F)ccc1CNc2ncccc2c3[nH]ccn3
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(nc1)NCc2ccc(cc2O)F)c3[nH]ccn3
Canonical SMILES CACTVS 3.385 Oc1cc(F)ccc1CNc2ncccc2c3[nH]ccn3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(nc1)NCc2ccc(cc2O)F)c3[nH]ccn3

IUPAC InChI

InChI=1S/C15H13FN4O/c16-11-4-3-10(13(21)8-11)9-20-15-12(2-1-5-17-15)14-18-6-7-19-14/h1-8,21H,9H2,(H,17,20)(H,18,19)

IUPAC InChI key

MFPPUJHTLAJSCS-UHFFFAOYSA-N
XOW

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-03

Last modified at

2023-12-08

Status

Released

Obsoleted

Not Assigned