ChemComp-JYP: Adenophostin A

Basic information

• Entry: Database: PDB chemical components / ID: JYP
• Name: Name: Adenophostin A; Synonyms: [(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(hydroxymethyl)-3-oxidanyl-4,5-diphosphonooxy-oxan-2-yl]oxy-oxolan-3-yl] dihydrogen phosphate

Chemical information

Composition

Formula: C₁₆H₂₆N₅O₁₈P₃ / Number of atoms: 68 / Formula weight: 669.322 / Formal charge: 0

Others

6mu1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JYP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MU1

History

Create component	Oct 23, 2018
Initial release	Dec 5, 2018
Modify synonyms	Mar 13, 2021

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Details

SMILES

• CACTVS 3.385: Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]4O)[CH]3O[P](O)(O)=O
• OpenEye OEToolkits 2.0.6: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)N

SMILES CANONICAL

• CACTVS 3.385: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@@H](CO)[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H]4O)[C@H]3O[P](O)(O)=O
• OpenEye OEToolkits 2.0.6: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@H]([C@H]([C@H]([C@@H](O4)CO)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)N

InChI

• InChI 1.03: InChI=1S/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-12(39-42(31,32)33)9(5(1-22)34-15)36-16-8(24)11(38-41(28,29)30)10(6(2-23)35-16)37-40(25,26)27/h3-6,8-12,15-16,22-24H,1-2H2,(H2,17,18,19)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/t5-,6+,8+,9+,10+,11-,12-,15-,16-/m1/s1

InChIKey

• InChI 1.03: RENVITLQVBEFDT-YFPOSXHWSA-N

PDB entries

Showing all 1 items

PDB-6mu1:
Structure of full-length IP3R1 channel bound with Adenophostin A