ChemComp-KSN: (2~{S})-2-[[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl...

Basic information

• Entry: Database: PDB chemical components / ID: KSN
• Name: Name: (2~{S})-2-[[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid

Chemical information

Composition

Formula: C₁₀H₁₆N₂O₇ / Number of atoms: 35 / Formula weight: 276.243 / Formal charge: 0

Others

6s1y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KSN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S1Y

History

Create component	Jun 20, 2019
Initial release	Nov 13, 2019

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Details

SMILES

• CACTVS 3.385: N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
• OpenEye OEToolkits 2.0.7: C(CC(=O)NC(CCC(=O)O)C(=O)O)C(C(=O)O)N

SMILES CANONICAL

• CACTVS 3.385: N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
• OpenEye OEToolkits 2.0.7: C(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C(=O)O)N

InChI

• InChI 1.03: InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1

InChIKey

• InChI 1.03: OWQDWQKWSLFFFR-WDSKDSINSA-N

PDB entries

Showing all 1 items

PDB-6s1y:
Crystal structure of Anopheles gambiae AnoACE2 in complex with gamma-Polyglutamic Acid.