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- ChemComp-LRZ: methyl 6-[3-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-... -

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Basic information

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

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Chemical information

Composition
Formula: C27H32N10O7 / Number of atoms: 76 / Formula weight: 608.606 / Formal charge: 0
Others

6sq6
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LRZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SQ6
History
Create componentSep 3, 2019
Initial releaseMar 23, 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)NCCCNC(=N)NC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)ccc2c1
OpenEye OEToolkits 2.0.7COC(=O)c1cc2ccc(cc2c(c1)O)NC(=O)NCCCNC(=N)NCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C27H32N10O7/c1-43-25(41)14-7-13-3-4-15(9-16(13)17(38)8-14)36-27(42)31-6-2-5-30-26(29)32-10-18-20(39)21(40)24(44-18)37-12-35-19-22(28)33-11-34-23(19)37/h3-4,7-9,11-12,18,20-21,24,38-40H,2,5-6,10H2,1H3,(H2,28,33,34)(H3,29,30,32)(H2,31,36,42)/t18-,20-,21-,24-/m1/s1

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InChIKey

InChI 1.03GJPQENHVEQGHGP-UMCMBGNQSA-N

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PDB entries

Showing all 2 items

PDB-7nud:
Crystal structure of mouse PRMT6 in complex with inhibitor EML734

PDB-7pv6:
CARM1 in complex with EML734

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