ChemComp-FDV: 5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}o...

Basic information

• Entry: Database: PDB chemical components / ID: FDV
• Name: Name: 5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]thymidine

Chemical information

Composition

Formula: C₁₂H₂₁N₂O₁₃P₃ / Number of atoms: 51 / Formula weight: 494.222 / Formal charge: 0

Others

6ctj

Type: non-polymer / PDB classification: HETAIN / Three letter code: FDV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CTJ

History

Create component	Mar 26, 2018
Initial release	Jun 20, 2018

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Details

SMILES

• ACDLabs 12.01: N1(C=C(C(NC1=O)=O)C)C2OC(C(C2)O)COP(=O)(O)OP(O)(C(P(=O)(O)O)C)=O
• CACTVS 3.385: C[CH]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH](C[CH]1O)N2C=C(C)C(=O)NC2=O
• OpenEye OEToolkits 2.0.6: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(C(C)P(=O)(O)O)O)O

SMILES CANONICAL

• CACTVS 3.385: C[C@@H]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C)C(=O)NC2=O
• OpenEye OEToolkits 2.0.6: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)([C@@H](C)P(=O)(O)O)O)O

InChI

• InChI 1.03: InChI=1S/C12H21N2O13P3/c1-6-4-14(12(17)13-11(6)16)10-3-8(15)9(26-10)5-25-30(23,24)27-29(21,22)7(2)28(18,19)20/h4,7-10,15H,3,5H2,1-2H3,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/t7-,8-,9+,10+/m0/s1

InChIKey

• InChI 1.03: UWVKVMOYWXUGRK-AXTSPUMRSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]thymidine
• OpenEye OEToolkits 2.0.6: [(1~{S})-1-[[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]ethyl]phosphonic acid

PDB entries

Showing all 1 items

PDB-6ctj:
Ternary complex crystal structure of DNA polymerase Beta with a dideoxy terminated primer with CHCH3, beta, gamma dTTP analogue