Chemical Components in the PDB

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23N : Summary

Code

23N

One-letter code

X

Molecule name

(2R)-2-benzyl-3-nitropropanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-benzyl-3-nitropropanoic acid
OpenEye OEToolkits 1.5.0 (2R)-2-(nitromethyl)-3-phenyl-propanoic acid

Formula

C10 H11 N O4

Formal charge

0

Molecular weight

209.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)CC(C(=O)O)Cc1ccccc1
SMILES CACTVS 3.341 OC(=O)[CH](Cc1ccccc1)C[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC(C[N+](=O)[O-])C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)[C@H](Cc1ccccc1)C[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C[C@H](C[N+](=O)[O-])C(=O)O

IUPAC InChI

InChI=1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m1/s1

IUPAC InChI key

GCXOTBPCUQHSAO-SECBINFHSA-N
23N

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-10-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned