ChemComp-EJ8: [(2~{R},4~{a}~{R},6~{R},7~{a}~{R})-6-[2,4-bis(oxidanylidene)-5-(p...

Basic information

• Entry: Database: PDB chemical components / ID: EJ8
• Name: Name: [(2~{R},4~{a}~{R},6~{R},7~{a}~{R})-6-[2,4-bis(oxidanylidene)-5-(phosphonomethylsulfanylmethyl)pyrimidin-1-yl]-2-phenyl-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid

Chemical information

Composition

Formula: C₁₈H₂₂N₂O₁₁P₂S / Number of atoms: 56 / Formula weight: 536.387 / Formal charge: 0

Others

6g2l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EJ8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G2L

History

Create component	Mar 23, 2018
Initial release	Jul 11, 2018

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Details

SMILES

• CACTVS 3.385: O[P](O)(=O)CSCC1=CN([CH]2C[CH]3O[C](OC[CH]3O2)(c4ccccc4)[P](O)(O)=O)C(=O)NC1=O
• OpenEye OEToolkits 2.0.6: c1ccc(cc1)C2(OCC3C(O2)CC(O3)N4C=C(C(=O)NC4=O)CSCP(=O)(O)O)P(=O)(O)O

SMILES CANONICAL

• CACTVS 3.385: O[P](O)(=O)CSCC1=CN([C@H]2C[C@H]3O[C@](OC[C@H]3O2)(c4ccccc4)[P](O)(O)=O)C(=O)NC1=O
• OpenEye OEToolkits 2.0.6: c1ccc(cc1)[C@]2(OC[C@@H]3[C@H](O2)C[C@@H](O3)N4C=C(C(=O)NC4=O)CSCP(=O)(O)O)P(=O)(O)O

InChI

• InChI 1.03: InChI=1S/C18H22N2O11P2S/c21-16-11(9-34-10-32(23,24)25)7-20(17(22)19-16)15-6-13-14(30-15)8-29-18(31-13,33(26,27)28)12-4-2-1-3-5-12/h1-5,7,13-15H,6,8-10H2,(H,19,21,22)(H2,23,24,25)(H2,26,27,28)/t13-,14-,15-,18-/m1/s1

InChIKey

• InChI 1.03: KFRRWRABRKBEOD-ATNYBXOESA-N

SYSTEMATIC NAME

• OpenEye OEToolkits 2.0.6: [(2~{R},4~{a}~{R},6~{R},7~{a}~{R})-6-[2,4-bis(oxidanylidene)-5-(phosphonomethylsulfanylmethyl)pyrimidin-1-yl]-2-phenyl-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid

PDB entries

Showing all 1 items

PDB-6g2l:
Crystal structure of human mitochondrial 5'(3')-deoxyribonucleotidase in complex with the inhibitor PB-PMTMU