Chemical Components in the PDB

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3B8 : Summary

Code

3B8

One-letter code

X

Molecule name

2-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide

Synonyms

2-Amino-6-fluoro-10-oxo-10H-9-oxa-1-aza-anthracene-3-carboxylic acid amide

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide
OpenEye OEToolkits 1.5.0 2-amino-7-fluoro-5-oxo-chromeno[3,2-e]pyridine-3-carboxamide

Formula

C13 H8 F N3 O3

Formal charge

0

Molecular weight

273.219 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc2cc1C(=O)c3cc(c(nc3Oc1cc2)N)C(=O)N
SMILES CACTVS 3.341 NC(=O)c1cc2C(=O)c3cc(F)ccc3Oc2nc1N
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1F)C(=O)c3cc(c(nc3O2)N)C(=O)N
Canonical SMILES CACTVS 3.341 NC(=O)c1cc2C(=O)c3cc(F)ccc3Oc2nc1N
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1F)C(=O)c3cc(c(nc3O2)N)C(=O)N

IUPAC InChI

InChI=1S/C13H8FN3O3/c14-5-1-2-9-6(3-5)10(18)7-4-8(12(16)19)11(15)17-13(7)20-9/h1-4H,(H2,15,17)(H2,16,19)

IUPAC InChI key

GCHMLYYPYFXLQB-UHFFFAOYSA-N
3B8

wwPDB Information

Atom count

28 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-11-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned