Chemical Components in the PDB

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BG4 : Summary

Code

BG4

One-letter code

X

Molecule name

5-(HYDROXY-METHYL-AMINO)-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,5R)-5-[hydroxy(methyl)amino]-3-methyl-D-proline
OpenEye OEToolkits 1.5.0 (2R,3R,5R)-5-(hydroxy-methyl-amino)-3-methyl-pyrrolidine-2-carboxylic acid

Formula

C7 H14 N2 O3

Formal charge

0

Molecular weight

174.198 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1NC(N(O)C)CC1C
SMILES CACTVS 3.341 C[CH]1C[CH](N[CH]1C(O)=O)N(C)O
SMILES OpenEye OEToolkits 1.5.0 CC1CC(NC1C(=O)O)N(C)O
Canonical SMILES CACTVS 3.341 C[C@@H]1C[C@H](N[C@H]1C(O)=O)N(C)O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1C[C@H](N[C@H]1C(=O)O)[N@](C)O

IUPAC InChI

InChI=1S/C7H14N2O3/c1-4-3-5(9(2)12)8-6(4)7(10)11/h4-6,8,12H,3H2,1-2H3,(H,10,11)/t4-,5-,6-/m1/s1

IUPAC InChI key

PGYJBAGGGAUHGV-HSUXUTPPSA-N
BG4

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-07-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned