Chemical Components in the PDB

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R8P : Summary

Code

R8P

One-letter code

X

Molecule name

(1S)-1-(4-nitrophenyl)ethan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-1-(4-nitrophenyl)ethan-1-ol
OpenEye OEToolkits 2.0.6 (1~{S})-1-(4-nitrophenyl)ethanol

Formula

C8 H9 N O3

Formal charge

0

Molecular weight

167.162 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(ccc1[N+]([O-])=O)C(C)O
SMILES CACTVS 3.385 C[CH](O)c1ccc(cc1)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.6 CC(c1ccc(cc1)[N+](=O)[O-])O
Canonical SMILES CACTVS 3.385 C[C@H](O)c1ccc(cc1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](c1ccc(cc1)[N+](=O)[O-])O

IUPAC InChI

InChI=1S/C8H9NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6,10H,1H3/t6-/m0/s1

IUPAC InChI key

CRJFHXYELTYDSG-LURJTMIESA-N
R8P

wwPDB Information

Atom count

21 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-10

Last modified at

2020-05-29

Status

Released

Obsoleted

Not Assigned