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- ChemComp-4R7: methyl 6-[4-[[N-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(o... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4R7
NameName: methyl 6-[4-[[N-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate

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Chemical information

Composition
Formula: C29H36N10O7 / Number of atoms: 82 / Formula weight: 636.659 / Formal charge: 0
Others

7p2r

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4R7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7P2R
History
Create componentJul 7, 2021
Initial releaseApr 6, 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[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)NCCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCC[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)/NCC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O

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InChI

InChI 1.03InChI=1S/C29H36N10O7/c1-45-27(43)16-10-15-4-5-17(12-18(15)19(40)11-16)38-29(44)34-8-3-2-7-32-28(31)33-9-6-20-22(41)23(42)26(46-20)39-14-37-21-24(30)35-13-36-25(21)39/h4-5,10-14,20,22-23,26,40-42H,2-3,6-9H2,1H3,(H2,30,35,36)(H3,31,32,33)(H2,34,38,44)/t20-,22-,23-,26-/m1/s1

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InChIKey

InChI 1.03QVOKJKWHZRTVQQ-HUBRGWSESA-N

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PDB entries

Showing all 2 items

PDB-7p2r:
Crystal structure of mouse PRMT6 in complex with inhibitor EML980

PDB-7pu8:
CARM1 in complex with EML980

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