Chemical Components in the PDB

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8E3 : Summary

Code

8E3

One-letter code

X

Molecule name

6-fluoranyl-2-(4,5,6,7-tetrahydrofuro[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6-fluoranyl-2-(4,5,6,7-tetrahydrofuro[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide

Formula

C15 H13 F N4 O2

Formal charge

0

Molecular weight

300.288 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)c1cc(F)cc2[nH]c(nc12)c3oc4CNCCc4c3
SMILES OpenEye OEToolkits 2.0.6 c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(o3)CNCC4)F
Canonical SMILES CACTVS 3.385 NC(=O)c1cc(F)cc2[nH]c(nc12)c3oc4CNCCc4c3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(o3)CNCC4)F

IUPAC InChI

InChI=1S/C15H13FN4O2/c16-8-4-9(14(17)21)13-10(5-8)19-15(20-13)11-3-7-1-2-18-6-12(7)22-11/h3-5,18H,1-2,6H2,(H2,17,21)(H,19,20)

IUPAC InChI key

BLVQSAHMDXWBNC-UHFFFAOYSA-N
8E3

wwPDB Information

Atom count

35 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-20

Last modified at

2018-04-20

Status

Released

Obsoleted

Not Assigned