ChemComp-91T: [[(2~{R},3~{S},5~{R})-5-[4-[(4~{R})-4,5-bis(oxidanyl)pent-1-ynyl]...

Basic information

• Entry: Database: PDB chemical components / ID: 91T
• Name: Name: [[(2~{R},3~{S},5~{R})-5-[4-[(4~{R})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Chemical information

Composition

Formula: C₁₄H₂₁N₂O₁₆P₃ / Number of atoms: 56 / Formula weight: 566.242 / Formal charge: 0

Others

5nkl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 91T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NKL

History

Create component	Mar 31, 2017
Initial release	Jun 28, 2017

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Details

SMILES

• CACTVS 3.385: OC[CH](O)CC#Cc1cn([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c(c1)[N+]([O-])=O
• OpenEye OEToolkits 2.0.6: c1c(cn(c1[N+](=O)[O-])C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C#CCC(CO)O

SMILES CANONICAL

• CACTVS 3.385: OC[C@H](O)CC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c(c1)[N+]([O-])=O
• OpenEye OEToolkits 2.0.6: c1c(cn(c1[N+](=O)[O-])[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C#CC[C@H](CO)O

InChI

• InChI 1.03: InChI=1S/C14H21N2O16P3/c17-7-10(18)3-1-2-9-4-13(16(20)21)15(6-9)14-5-11(19)12(30-14)8-29-34(25,26)32-35(27,28)31-33(22,23)24/h4,6,10-12,14,17-19H,3,5,7-8H2,(H,25,26)(H,27,28)(H2,22,23,24)/t10-,11+,12-,14-/m1/s1

InChIKey

• InChI 1.03: JIVPAQSXWIKFCI-GFQSEFKGSA-N

SYSTEMATIC NAME

• OpenEye OEToolkits 2.0.6: [[(2~{R},3~{S},5~{R})-5-[4-[(4~{R})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

PDB entries

Showing all 1 items

PDB-5nkl:
Crystal structure of the large fragment of DNA polymerase I from Thermus Aquaticus in a closed ternary complex with the artificial base pair dDs-dPxTP