ChemComp-X3J: (2S)-2-{2-[(2-AMINOETHYL)AMINO]-2-OXOETHYL}-2-HYDROXYBUTANEDIOIC ACID

Basic information

• Entry: Database: PDB chemical components / ID: X3J
• Name: Name: (2S)-2-{2-[(2-aminoethyl)amino]-2-oxoethyl}-2-hydroxybutanedioic acid; Synonyms: 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE

Chemical information

Composition

Formula: C₈H₁₄N₂O₆ / Number of atoms: 30 / Formula weight: 234.207 / Formal charge: 0

Others

2x3j

Type: non-polymer / PDB classification: HETAIN / Three letter code: X3J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X3J

History

Create component	Jan 25, 2010
Modify descriptor	Jun 4, 2011
Modify synonyms	Jun 5, 2020

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Details

SMILES

• ACDLabs 10.04: O=C(O)CC(O)(C(=O)O)CC(=O)NCCN
• CACTVS 3.352: NCCNC(=O)C[C](O)(CC(O)=O)C(O)=O
• OpenEye OEToolkits 1.6.1: C(CNC(=O)CC(CC(=O)O)(C(=O)O)O)N

SMILES CANONICAL

• CACTVS 3.352: NCCNC(=O)C[C@](O)(CC(O)=O)C(O)=O
• OpenEye OEToolkits 1.6.1: C(CNC(=O)C[C@](CC(=O)O)(C(=O)O)O)N

InChI

• InChI 1.03: InChI=1S/C8H14N2O6/c9-1-2-10-5(11)3-8(16,7(14)15)4-6(12)13/h16H,1-4,9H2,(H,10,11)(H,12,13)(H,14,15)/t8-/m0/s1

InChIKey

• InChI 1.03: KQWWDTIPDRWKGZ-QMMMGPOBSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: (2S)-2-{2-[(2-aminoethyl)amino]-2-oxoethyl}-2-hydroxybutanedioic acid
• OpenEye OEToolkits 1.6.1: (2S)-2-[2-(2-aminoethylamino)-2-oxo-ethyl]-2-hydroxy-butanedioic acid

PDB entries

Showing all 2 items

PDB-2x3j:
CO-COMPLEX STRUCTURE OF ACHROMOBACTIN SYNTHETASE PROTEIN D (ACSD) WITH ATP AND N-CITRYL-ETHYLENEDIAMINE FROM PECTOBACTERIUM CHRYSANTHEMI

PDB-6knk:
Crystal structure of SbnH in complex with citryl-diaminoethane