Chemical Components in the PDB

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JVN : Summary

Code

JVN

One-letter code

X

Molecule name

(1~{R},9~{R},10~{S})-4-fluoranyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-10-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{R},9~{R},10~{S})-4-fluoranyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-10-ol

Formula

C11 H12 F N O2

Formal charge

0

Molecular weight

209.217 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1CO[CH]2C[CH]1Nc3ccc(F)cc23
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1F)C3CC(N2)C(CO3)O
Canonical SMILES CACTVS 3.385 O[C@@H]1CO[C@@H]2C[C@H]1Nc3ccc(F)cc23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1F)[C@H]3C[C@@H](N2)[C@@H](CO3)O

IUPAC InChI

InChI=1S/C11H12FNO2/c12-6-1-2-8-7(3-6)11-4-9(13-8)10(14)5-15-11/h1-3,9-11,13-14H,4-5H2/t9-,10-,11-/m1/s1

IUPAC InChI key

HXIPGZKTJOAKDT-GMTAPVOTSA-N
JVN

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-04

Last modified at

2019-11-22

Status

Released

Obsoleted

Not Assigned