ChemComp-D82: beta-Saxitoxinol

Basic information

• Entry: Database: PDB chemical components / ID: D82
• Name: Name: beta-Saxitoxinol; Synonyms: [(2Z,3aS,4R,6Z,7S,10S,10aS)-10-hydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

Chemical information

Composition

Formula: C₁₀H₁₇N₇O₃ / Number of atoms: 37 / Formula weight: 283.287 / Formal charge: 0

Others

7szf

Type: non-polymer / PDB classification: HETAIN / Three letter code: D82 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SZF

History

Create component	Nov 29, 2021
Initial release	Jan 19, 2022

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: NC(=O)OCC1NC(=N)N2CCC(O)C32NC(=N)NC13
• CACTVS 3.385: NC(=O)OC[CH]1NC(=N)N2CC[CH](O)[C]23NC(=N)N[CH]13
• OpenEye OEToolkits 2.0.7: C1CN2C(=N)NC(C3C2(C1O)NC(=N)N3)COC(=O)N

SMILES CANONICAL

• CACTVS 3.385: NC(=O)OC[C@@H]1NC(=N)N2CC[C@H](O)[C@@]23NC(=N)N[C@@H]13
• OpenEye OEToolkits 2.0.7: [H]/N=C\1/N[C@H]2[C@@H](N/C(=N/[H])/N3[C@]2(N1)[C@H](CC3)O)COC(=O)N

InChI

• InChI 1.03: InChI=1S/C10H17N7O3/c11-7-15-6-4(3-20-9(13)19)14-8(12)17-2-1-5(18)10(6,17)16-7/h4-6,18H,1-3H2,(H2,12,14)(H2,13,19)(H3,11,15,16)/t4-,5-,6-,10+/m0/s1

InChIKey

• InChI 1.03: NILHUXIFTLLDPJ-AVGUDYQDSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: [(2Z,3aS,4R,6Z,7S,10S,10aS)-10-hydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
• OpenEye OEToolkits 2.0.7: [(3~{a}~{S},4~{R},10~{S},10~{a}~{S})-2,6-bis(azanylidene)-10-oxidanyl-1,3,3~{a},4,5,8,9,10-octahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate

PDB entries

Showing all 2 items

PDB-7szf:
Structure of the Rieske Non-heme Iron Oxygenase GxtA with beta-Saxitoxinol Bound

PDB-7szh:
Structure of the Rieske Non-heme Iron Oxygenase SxtT with beta-saxitoxinol Bound