ChemComp-FF4: 2'-deoxy-5'-O-[(R)-{[(R)-[(S)-fluoro(phosphono)methyl](hydroxy)ph...

Basic information

• Entry: Database: PDB chemical components / ID: FF4
• Name: Name: 2'-deoxy-5'-O-[(R)-{[(R)-[(S)-fluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine

Chemical information

Composition

Formula: C₁₀H₁₇FN₃O₁₂P₃ / Number of atoms: 46 / Formula weight: 483.175 / Formal charge: 0

Others

6ctr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FF4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CTR

History

Create component	Mar 27, 2018
Initial release	Jun 20, 2018

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Details

SMILES

• ACDLabs 12.01: C=1(N)C=CN(C(N=1)=O)C2OC(C(C2)O)COP(=O)(O)OP(O)(C(F)P(O)(O)=O)=O
• CACTVS 3.385: NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)[CH](F)[P](O)(O)=O)O2
• OpenEye OEToolkits 2.0.6: C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(C(F)P(=O)(O)O)O)O

SMILES CANONICAL

• CACTVS 3.385: NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@@H](F)[P](O)(O)=O)O2
• OpenEye OEToolkits 2.0.6: C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)([C@@H](F)P(=O)(O)O)O)O

InChI

• InChI 1.03: InChI=1S/C10H17FN3O12P3/c11-9(27(17,18)19)28(20,21)26-29(22,23)24-4-6-5(15)3-8(25-6)14-2-1-7(12)13-10(14)16/h1-2,5-6,8-9,15H,3-4H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t5-,6+,8+,9-/m0/s1

InChIKey

• InChI 1.03: CDDSHZIEMFLZDN-LWIVVEGESA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 2'-deoxy-5'-O-[(R)-{[(R)-[(S)-fluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
• OpenEye OEToolkits 2.0.6: [(~{S})-[[[(2~{R},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]-fluoranyl-methyl]phosphonic acid

PDB entries

Showing all 1 items

PDB-6ctr:
Ternary complex crystal structure of DNA polymerase Beta with a dideoxy terminated primer with CHF (R & S isomers), beta, gamma dCTP analogue