ChemComp-BOI: [[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-chlorophenyl)methoxy...

Basic information

• Entry: Database: PDB chemical components / ID: BOI
• Name: Name: [[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-chlorophenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid

Chemical information

Composition

Formula: C₁₈H₂₄ClN₃O₁₁P₂ / Number of atoms: 59 / Formula weight: 555.797 / Formal charge: 0

Others

7qga

Type: non-polymer / PDB classification: HETAIN / Three letter code: BOI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QGA

History

Create component	Dec 8, 2021
Initial release	Feb 16, 2022
Modify descriptor	Aug 22, 2022

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

Details

SMILES

• CACTVS 3.385: CN1C(=O)N(C=CC1=NOCc2ccc(Cl)cc2)[CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
• OpenEye OEToolkits 2.0.7: CN1C(=NOCc2ccc(cc2)Cl)C=CN(C1=O)C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O

SMILES CANONICAL

• CACTVS 3.385: CN/1C(=O)N(C=CC/1=N/OCc2ccc(Cl)cc2)[C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
• OpenEye OEToolkits 2.0.7: CN1/C(=N/OCc2ccc(cc2)Cl)/C=CN(C1=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O

InChI

• InChI 1.06: InChI=1S/C18H24ClN3O11P2/c1-21-14(20-31-8-11-2-4-12(19)5-3-11)6-7-22(18(21)25)17-16(24)15(23)13(33-17)9-32-35(29,30)10-34(26,27)28/h2-7,13,15-17,23-24H,8-10H2,1H3,(H,29,30)(H2,26,27,28)/b20-14+/t13-,15-,16-,17-/m1/s1

InChIKey

• InChI 1.06: LIVNQTQAYASRSG-UEUWNTQGSA-N

PDB entries

Showing all 2 items

PDB-7qga:
Human CD73 (ecto 5'-nucleotidase) in complex with MRS4598 (a 3-methyl-CMPCP derivative, compound 16 in paper) in the open state

PDB-7qgm:
Human CD73 (ecto 5'-nucleotidase) in complex with MRS4598 (a 3-methyl-CMPCP derivative, compound 16 in paper) in the closed state (crystal form III)