ChemComp-B1Y: (1R,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-...

Basic information

• Entry: Database: PDB chemical components / ID: B1Y
• Name: Name: (1R,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

Chemical information

Composition

Formula: C₇H₁₄N₂O₅S / Number of atoms: 29 / Formula weight: 238.261 / Formal charge: 0

Others

5wkj

Type: non-polymer / PDB classification: HETAIN / Three letter code: B1Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WKJ

History

Create component	Jul 31, 2017
Initial release	Apr 4, 2018

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Details

SMILES

• ACDLabs 12.01: NC(C(S(=O)(=O)O)O)CC1CCNC1=O
• CACTVS 3.385: N[CH](C[CH]1CCNC1=O)[CH](O)[S](O)(=O)=O
• OpenEye OEToolkits 2.0.6: C1CNC(=O)C1CC(C(O)S(=O)(=O)O)N

SMILES CANONICAL

• CACTVS 3.385: N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)[S](O)(=O)=O
• OpenEye OEToolkits 2.0.6: C1CNC(=O)[C@@H]1C[C@@H]([C@H](O)S(=O)(=O)O)N

InChI

• InChI 1.03: InChI=1S/C7H14N2O5S/c8-5(7(11)15(12,13)14)3-4-1-2-9-6(4)10/h4-5,7,11H,1-3,8H2,(H,9,10)(H,12,13,14)/t4-,5-,7+/m0/s1

InChIKey

• InChI 1.03: XADNOHUHGUXHMN-KZLJYQGOSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (1R,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
• OpenEye OEToolkits 2.0.6: (1~{R},2~{S})-2-azanyl-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid

PDB entries

No item found