Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PIR : Summary

Code

PIR

One-letter code

X

Molecule name

2-(4-AMINO-PHENYL)-5-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3S,4R,5R)-2-(4-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
OpenEye OEToolkits 1.5.0 (2S,3S,4R,5R)-2-(4-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

Formula

C11 H16 N2 O3

Formal charge

0

Molecular weight

224.256 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC2C(c1ccc(N)cc1)NC(CO)C2O
SMILES CACTVS 3.341 Nc1ccc(cc1)[CH]2N[CH](CO)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C2C(C(C(N2)CO)O)O)N
Canonical SMILES CACTVS 3.341 Nc1ccc(cc1)[C@@H]2N[C@H](CO)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[C@H]2[C@@H]([C@@H]([C@H](N2)CO)O)O)N

IUPAC InChI

InChI=1S/C11H16N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2/t8-,9+,10-,11+/m1/s1

IUPAC InChI key

SQENVZNKXLCDLF-YTWAJWBKSA-N
PIR

wwPDB Information

Atom count

32 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned