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- ChemComp-85U: methyl 6-[4-[[~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-amin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 85U
NameName: methyl 6-[4-[[~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate

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Chemical information

Composition
Formula: C30H36N10O7 / Number of atoms: 83 / Formula weight: 648.67 / Formal charge: 0
Others

7puc

Type: non-polymer / PDB classification: HETAIN / Three letter code: 85U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PUC
History
Create componentOct 4, 2021
Initial releaseApr 6, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / ChEMBL / 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)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCC=C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)ccc2c1
OpenEye OEToolkits 2.0.7COC(=O)c1cc2ccc(cc2c(c1)O)NC(=O)NCCCCNC(=N)NCC=CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC\C=C\[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)ccc2c1
OpenEye OEToolkits 2.0.7[H]/N=C(\NCCCCNC(=O)Nc1ccc2cc(cc(c2c1)O)C(=O)OC)/NC/C=C/[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O

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InChI

InChI 1.06InChI=1S/C30H36N10O7/c1-46-28(44)17-11-16-6-7-18(13-19(16)20(41)12-17)39-30(45)35-9-3-2-8-33-29(32)34-10-4-5-21-23(42)24(43)27(47-21)40-15-38-22-25(31)36-14-37-26(22)40/h4-7,11-15,21,23-24,27,41-43H,2-3,8-10H2,1H3,(H2,31,36,37)(H3,32,33,34)(H2,35,39,45)/b5-4+/t21-,23-,24-,27-/m1/s1

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InChIKey

InChI 1.06JYIRWTZMMGLPFI-HMZLUZKYSA-N

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PDB entries

Showing all 1 items

PDB-7puc:
CARM1 in complex with EML981

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