Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

F8M : Summary

Code

F8M

One-letter code

X

Molecule name

2-amino-7-[3-(dimethylamino)propyl]-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid

Synonyms

7-[3-(dimethylamino)propyl] Analog of Amlexanox

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-7-[3-(dimethylamino)propyl]-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid
OpenEye OEToolkits 2.0.6 2-azanyl-7-[3-(dimethylamino)propyl]-5-oxidanylidene-chromeno[2,3-b]pyridine-3-carboxylic acid

Formula

C18 H19 N3 O4

Formal charge

0

Molecular weight

341.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN(C)CCCc3ccc1c(C(c2c(O1)nc(c(c2)C(O)=O)N)=O)c3
SMILES CACTVS 3.385 CN(C)CCCc1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CN(C)CCCc1ccc2c(c1)C(=O)c3cc(c(nc3O2)N)C(=O)O
Canonical SMILES CACTVS 3.385 CN(C)CCCc1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(C)CCCc1ccc2c(c1)C(=O)c3cc(c(nc3O2)N)C(=O)O

IUPAC InChI

InChI=1S/C18H19N3O4/c1-21(2)7-3-4-10-5-6-14-11(8-10)15(22)12-9-13(18(23)24)16(19)20-17(12)25-14/h5-6,8-9H,3-4,7H2,1-2H3,(H2,19,20)(H,23,24)

IUPAC InChI key

UFHZMIKXSGTKFX-UHFFFAOYSA-N
F8M

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-15

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned