Chemical Components in the PDB

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F9B : Summary

Code

F9B

One-letter code

X

Molecule name

2-[[(2~{S})-3-naphthalen-1-yloxy-2-oxidanyl-propyl]amino]propane-1,3-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[[(2~{S})-3-naphthalen-1-yloxy-2-oxidanyl-propyl]amino]propane-1,3-diol

Formula

C16 H21 N O4

Formal charge

0

Molecular weight

291.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OCC(CO)NC[CH](O)COc1cccc2ccccc12
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)cccc2OCC(CNC(CO)CO)O
Canonical SMILES CACTVS 3.385 OCC(CO)NC[C@H](O)COc1cccc2ccccc12
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)cccc2OC[C@H](CNC(CO)CO)O

IUPAC InChI

InChI=1S/C16H21NO4/c18-9-13(10-19)17-8-14(20)11-21-16-7-3-5-12-4-1-2-6-15(12)16/h1-7,13-14,17-20H,8-11H2/t14-/m0/s1

IUPAC InChI key

KRBDCALBFRZJTM-AWEZNQCLSA-N
F9B

wwPDB Information

Atom count

42 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-12

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned