ChemComp-EJH: [(~{S})-chloranyl-[[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxid...

Basic information

• Entry: Database: PDB chemical components / ID: EJH
• Name: Name: [(~{S})-chloranyl-[[[(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]methyl]phosphonic acid

Chemical information

Composition

Formula: C₁₁H₁₈ClN₂O₁₃P₃ / Number of atoms: 48 / Formula weight: 514.641 / Formal charge: 0

Others

6g2q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EJH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G2Q

History

Create component	Mar 23, 2018
Initial release	Jul 4, 2018

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

Details

SMILES

• CACTVS 3.385: CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)[CH](Cl)[P](O)(O)=O)O2)C(=O)NC1=O
• OpenEye OEToolkits 2.0.6: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(C(P(=O)(O)O)Cl)O)O

SMILES CANONICAL

• CACTVS 3.385: CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@@H](Cl)[P](O)(O)=O)O2)C(=O)NC1=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](P(=O)(O)O)Cl)O)O

InChI

• InChI 1.03: InChI=1S/C11H18ClN2O13P3/c1-5-3-14(11(17)13-9(5)16)8-2-6(15)7(26-8)4-25-30(23,24)27-29(21,22)10(12)28(18,19)20/h3,6-8,10,15H,2,4H2,1H3,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/t6-,7+,8+,10-/m0/s1

InChIKey

• InChI 1.03: AEQPCMIHLIQHEG-WHQQTDPMSA-N

SYSTEMATIC NAME

• OpenEye OEToolkits 2.0.6: [(~{S})-chloranyl-[[[(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]methyl]phosphonic acid

PDB entries

Showing all 1 items

PDB-6g2q:
Ternary complex crystal structure of DNA polymerase Beta with a dideoxy terminated primer with CHCL (S-isomer), beta, gamma dTTP analogue