Chemical Components in the PDB

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UQB : Summary

Code

UQB

One-letter code

X

Molecule name

(1R)-2-amino-1-(4-fluorophenyl)ethanol

Synonyms

(1~{R})-2-azanyl-1-(4-fluorophenyl)ethanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{R})-2-azanyl-1-(4-fluorophenyl)ethanol

Formula

C8 H10 F N O

Formal charge

0

Molecular weight

155.17 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC[CH](O)c1ccc(F)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(CN)O)F
Canonical SMILES CACTVS 3.385 NC[C@H](O)c1ccc(F)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1[C@H](CN)O)F

IUPAC InChI

InChI=1S/C8H10FNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H,5,10H2/t8-/m0/s1

IUPAC InChI key

LPKXWVNNGWDLMT-QMMMGPOBSA-N
UQB

wwPDB Information

Atom count

21 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-06

Last modified at

2022-03-18

Status

Released

Obsoleted

Not Assigned