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- ChemComp-6L5: (3R)-4-amino-3-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6L5
NameName: (3R)-4-amino-3-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}-4-oxobutanoic acid (non-preferred name)

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Chemical information

Composition
Formula: C20H28N8O8 / Number of atoms: 64 / Formula weight: 508.485 / Formal charge: 0
Others

5htb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6L5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HTB
History
Create componentApr 27, 2016
Initial releaseMay 11, 2016
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01n1c2n(cnc2c(N)nc1)C3OC(C(=O)NCCCCCC(=O)NC(CC(=O)O)C(N)=O)C(C3O)O
CACTVS 3.385NC(=O)[CH](CC(O)=O)NC(=O)CCCCCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NCCCCCC(=O)NC(CC(=O)O)C(=O)N)O)O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)[C@@H](CC(O)=O)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NCCCCCC(=O)N[C@H](CC(=O)O)C(=O)N)O)O)N

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InChI

InChI 1.03InChI=1S/C20H28N8O8/c21-16-12-18(25-7-24-16)28(8-26-12)20-14(33)13(32)15(36-20)19(35)23-5-3-1-2-4-10(29)27-9(17(22)34)6-11(30)31/h7-9,13-15,20,32-33H,1-6H2,(H2,22,34)(H,23,35)(H,27,29)(H,30,31)(H2,21,24,25)/t9-,13+,14-,15+,20-/m1/s1

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InChIKey

InChI 1.03WWJTVYJOLVMSCT-BRLJYLSVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-4-amino-3-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}-4-oxobutanoic acid (non-preferred name)
OpenEye OEToolkits 2.0.4(3~{R})-3-[6-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylamino]hexanoylamino]-4-azanyl-4-oxidanylidene-butanoic acid

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PDB entries

Showing all 1 items

PDB-5htb:
Crystal structure of haspin (GSG2) in complex with bisubstrate inhibitor ARC-3353.

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