Chemical Components in the PDB

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JMY : Summary

Code

JMY

One-letter code

X

Molecule name

1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one
OpenEye OEToolkits 2.0.6 1-[(3~{S},3~{a}~{S},8~{b}~{S})-5-fluoranyl-3-(hydroxymethyl)-2,3,3~{a},8~{b}-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]ethanone

Formula

C13 H14 F N O3

Formal charge

0

Molecular weight

251.254 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(c2c(c1)C3N(C(C)=O)CC(C3O2)CO)F
SMILES CACTVS 3.385 CC(=O)N1C[CH](CO)[CH]2Oc3c(F)cccc3[CH]12
SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CC(C2C1c3cccc(c3O2)F)CO
Canonical SMILES CACTVS 3.385 CC(=O)N1C[C@@H](CO)[C@@H]2Oc3c(F)cccc3[C@H]12
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1C[C@H]([C@H]2[C@@H]1c3cccc(c3O2)F)CO

IUPAC InChI

InChI=1S/C13H14FNO3/c1-7(17)15-5-8(6-16)12-11(15)9-3-2-4-10(14)13(9)18-12/h2-4,8,11-12,16H,5-6H2,1H3/t8-,11-,12-/m0/s1

IUPAC InChI key

QAMAJYLGSCIONW-UWJYBYFXSA-N
JMY

wwPDB Information

Atom count

32 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-11

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned