Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

CLC : Summary

Code

CLC

One-letter code

X

Molecule name

N-ACETYL-P-NITROPHENYLSERINOL

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide
OpenEye OEToolkits 1.5.0 N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]ethanamide

Formula

C11 H14 N2 O5

Formal charge

0

Molecular weight

254.239 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c1ccc(cc1)C(O)C(NC(=O)C)CO
SMILES CACTVS 3.341 CC(=O)N[CH](CO)[CH](O)c1ccc(cc1)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC(CO)C(c1ccc(cc1)[N+](=O)[O-])O
Canonical SMILES CACTVS 3.341 CC(=O)N[C@H](CO)[C@H](O)c1ccc(cc1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@H](CO)[C@@H](c1ccc(cc1)[N+](=O)[O-])O

IUPAC InChI

InChI=1S/C11H14N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-11,14,16H,6H2,1H3,(H,12,15)/t10-,11-/m1/s1

IUPAC InChI key

PIVQDUYOEIAFDM-GHMZBOCLSA-N
CLC

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

2001-12-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned