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- ChemComp-I5M: 5'-deoxy-5'-({(2S)-2-({2-[(N-{(2R)-4-[(dioxo-lambda~5~-phosphanyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: I5M
NameName: 5'-deoxy-5'-({(2S)-2-({2-[(N-{(2R)-4-[(dioxo-lambda~5~-phosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-2-[(2S)-pyrrolidin-2-yl]ethanesulfonyl}amino)adenosine

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Chemical information

Composition
Formula: C27H44N9O11PS2 / Number of atoms: 94 / Formula weight: 765.796 / Formal charge: 0
Others

7thn

Type: non-polymer / PDB classification: HETAIN / Three letter code: I5M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7THN
History
Create componentJan 13, 2022
Modify formulaJan 14, 2022
Initial releaseJul 20, 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

ACDLabs 12.01O=P(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C1CCCN1
CACTVS 3.385CC(C)(CO[P](=O)=O)[CH](O)C(=O)NCCC(=O)NCCS[CH](C[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)[CH]4CCCN4
OpenEye OEToolkits 2.0.7CC(C)(COP(=O)=O)C(C(=O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C4CCCN4)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(CO[P](=O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@H](C[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@@H]4CCCN4
OpenEye OEToolkits 2.0.7CC(C)(COP(=O)=O)[C@H](C(=O)NCCC(=O)NCCS[C@H](CS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)[C@@H]4CCCN4)O

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InChI

InChI 1.03InChI=1S/C27H44N9O11PS2/c1-27(2,12-46-48(42)43)22(40)25(41)31-7-5-18(37)30-8-9-49-17(15-4-3-6-29-15)11-50(44,45)35-10-16-20(38)21(39)26(47-16)36-14-34-19-23(28)32-13-33-24(19)36/h13-17,20-22,26,29,35,38-40H,3-12H2,1-2H3,(H,30,37)(H,31,41)(H2,28,32,33)/t15-,16+,17+,20+,21+,22-,26+/m0/s1

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InChIKey

InChI 1.03UUZQPBPCNSKBOR-LCZLERPASA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-deoxy-5'-({(2S)-2-({2-[(N-{(2R)-4-[(dioxo-lambda~5~-phosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-2-[(2S)-pyrrolidin-2-yl]ethanesulfonyl}amino)adenosine
OpenEye OEToolkits 2.0.7(2~{R})-~{N}-[3-[2-[(1~{S})-2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfamoyl]-1-[(2~{S})-pyrrolidin-2-yl]ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]-3,3-dimethyl-2-oxidanyl-4-phosphooxy-butanamide

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PDB entries

Showing all 3 items

PDB-6o6e:
Crystal structure of PltF trapped with PltL using a proline adenosine vinylsulfonamide inhibitor

PDB-7thn:
Crystal structure of PigI trapped with PigG using a proline adenosine vinylsulfonamide inhibitor

PDB-7thq:
Crystal structure of PltF trapped with PigG using a proline adenosine vinylsulfonamide inhibitor

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