Chemical Components in the PDB

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SSC : Summary

Code

SSC

One-letter code

X

Molecule name

(2S,5S)-5-CARBOXYMETHYLPROLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (5S)-5-(carboxymethyl)-L-proline
OpenEye OEToolkits 1.5.0 (2S,5S)-5-(carboxymethyl)pyrrolidine-2-carboxylic acid

Formula

C7 H11 N O4

Formal charge

0

Molecular weight

173.167 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CC1NC(C(=O)O)CC1
SMILES CACTVS 3.341 OC(=O)C[CH]1CC[CH](N1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1CC(NC1CC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)C[C@@H]1CC[C@H](N1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1C[C@H](N[C@@H]1CC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1

IUPAC InChI key

LIZWYFXJOOUDNV-WHFBIAKZSA-N
SSC

wwPDB Information

Atom count

23 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned