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- ChemComp-BW0: [[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-methoxycarbonylpheny... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: BW0
NameName: [[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-methoxycarbonylphenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid

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Chemical information

Composition
Formula: C20H27N3O13P2 / Number of atoms: 65 / Formula weight: 579.388 / Formal charge: 0
Others

7qgl

Type: non-polymer / PDB classification: HETAIN / Three letter code: BW0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QGL
History
Create componentDec 9, 2021
Initial releaseFeb 16, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COC(=O)c1ccc(CON=C2C=CN([CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)C(=O)N2C)cc1
OpenEye OEToolkits 2.0.7CN1C(=NOCc2ccc(cc2)C(=O)OC)C=CN(C1=O)C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1ccc(CO\N=C\2C=CN([C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)N\2C)cc1
OpenEye OEToolkits 2.0.7CN1/C(=N/OCc2ccc(cc2)C(=O)OC)/C=CN(C1=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O

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InChI

InChI 1.06InChI=1S/C20H27N3O13P2/c1-22-15(21-34-9-12-3-5-13(6-4-12)19(26)33-2)7-8-23(20(22)27)18-17(25)16(24)14(36-18)10-35-38(31,32)11-37(28,29)30/h3-8,14,16-18,24-25H,9-11H2,1-2H3,(H,31,32)(H2,28,29,30)/b21-15+/t14-,16-,17-,18-/m1/s1

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InChIKey

InChI 1.06DUDOUSZQLIRFAY-WOXOIZPKSA-N

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PDB entries

Showing all 2 items

PDB-7qgl:
Human CD73 (ecto 5'-nucleotidase) in complex with MRS4602 (a 3-methyl-CMPCP derivative, compound 21 in paper) in the open state

PDB-7qgo:
Human CD73 (ecto 5'-nucleotidase) in complex with MRS4602 (a 3-methyl-CMPCP derivative, compound 21 in paper) in the closed state (crystal form III)

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