ChemComp-2G2: L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy...

Basic information

• Entry: Database: PDB chemical components / ID: 2G2
• Name: Name: L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine

Chemical information

Composition

Formula: C₁₃H₂₂N₃O₁₂P / Number of atoms: 51 / Formula weight: 443.3 / Formal charge: 0

Others

4p4b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2G2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4P4B

History

Create component	Mar 27, 2014
Modify descriptor	Sep 5, 2014
Initial release	May 20, 2015

• External links: UniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=P(OCC(NC(=O)CCC(C(=O)O)N)C(=O)O)(O)NC(C(=O)O)CCC(=O)O
• CACTVS 3.385: N[CH](CCC(=O)N[CH](CO[P](O)(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O
• OpenEye OEToolkits 1.9.2: C(CC(=O)NC(COP(=O)(NC(CCC(=O)O)C(=O)O)O)C(=O)O)C(C(=O)O)N

SMILES CANONICAL

• CACTVS 3.385: N[C@@H](CCC(=O)N[C@@H](CO[P](O)(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O
• OpenEye OEToolkits 1.9.2: C(CC(=O)N[C@@H](COP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O)C(=O)O)[C@@H](C(=O)O)N

InChI

• InChI 1.03: InChI=1S/C13H22N3O12P/c14-6(11(20)21)1-3-9(17)15-8(13(24)25)5-28-29(26,27)16-7(12(22)23)2-4-10(18)19/h6-8H,1-5,14H2,(H,15,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H2,16,26,27)/t6-,7-,8-/m0/s1

InChIKey

• InChI 1.03: KSAFNYJPIDGLBS-FXQIFTODSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine
• OpenEye OEToolkits 1.9.2: (2S)-2-[[[(2S)-2-[[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-3-oxidanylidene-propoxy]-oxidanyl-phosphoryl]amino]pentanedioic acid

PDB entries

Showing all 1 items

PDB-4p4b:
X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a phosphoramidate inhibitor CTT54