Chemical Components in the PDB

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Code

XML

One-letter code

X

Molecule name

5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol
OpenEye OEToolkits 2.0.7 5-fluoranyl-2-[[[3-(1~{H}-imidazol-4-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(CNc2ncccc2c2c[NH]cn2)c(O)c1
SMILES CACTVS 3.385 Oc1cc(F)ccc1CNc2ncccc2c3c[nH]cn3
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(nc1)NCc2ccc(cc2O)F)c3c[nH]cn3
Canonical SMILES CACTVS 3.385 Oc1cc(F)ccc1CNc2ncccc2c3c[nH]cn3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(nc1)NCc2ccc(cc2O)F)c3c[nH]cn3

IUPAC InChI

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

IUPAC InChI key

GOBKDOPCDPTXFF-UHFFFAOYSA-N
XML

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

2022-11-29

Last modified at

2023-12-08

Status

Released

Obsoleted

Not Assigned