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- ChemComp-7ZH: methyl 6-[4-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7ZH
NameName: methyl 6-[4-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate

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Chemical information

Composition
Formula: C28H34N10O7 / Number of atoms: 79 / Formula weight: 622.632 / Formal charge: 0
Others

7ppy

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7ZH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PPY
History
Create componentSep 17, 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)NC[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)NCC3C(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@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@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O

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InChI

InChI 1.06InChI=1S/C28H34N10O7/c1-44-26(42)15-8-14-4-5-16(10-17(14)18(39)9-15)37-28(43)32-7-3-2-6-31-27(30)33-11-19-21(40)22(41)25(45-19)38-13-36-20-23(29)34-12-35-24(20)38/h4-5,8-10,12-13,19,21-22,25,39-41H,2-3,6-7,11H2,1H3,(H2,29,34,35)(H3,30,31,33)(H2,32,37,43)/t19-,21-,22-,25-/m1/s1

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InChIKey

InChI 1.06AUWUXQSTBMRGEC-PTGPVQHPSA-N

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PDB entries

Showing all 1 items

PDB-7ppy:
CARM1 in complex with EML709

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