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- ChemComp-DQ2: [(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[3-(2-azanylethylamino)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: DQ2
NameName: [(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[3-(2-azanylethylamino)-3-oxidanylidene-propyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium

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Chemical information

Composition
Formula: C15H23N10O4S / Number of atoms: 53 / Formula weight: 439.473 / Formal charge: 1
Others

6fle

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DQ2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FLE
History
Create componentJan 26, 2018
Initial releaseFeb 6, 2019
External linksUniChem / ChemSpider / PubChem / 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 3.385NCCNC(=O)CCSc1nc2c(N)ncnc2n1[CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(c(n2)SCCC(=O)NCCN)C3C(C(C(O3)CN=[N+]=N)O)O)N

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SMILES CANONICAL

CACTVS 3.385NCCNC(=O)CCSc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CN=[N+]=N)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(c(n2)SCCC(=O)NCCN)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=N)O)O)N

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InChI

InChI 1.03InChI=1S/C15H22N10O4S/c16-2-3-19-8(26)1-4-30-15-23-9-12(17)20-6-21-13(9)25(15)14-11(28)10(27)7(29-14)5-22-24-18/h6-7,10-11,14,18,27-28H,1-5,16H2,(H2-,17,19,20,21,26)/p+1/t7-,10-,11-,14-/m1/s1

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InChIKey

InChI 1.03ZYNCEGIGUGPQHM-FRJWGUMJSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[3-(2-azanylethylamino)-3-oxidanylidene-propyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium

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PDB entries

Showing all 1 items

PDB-6fle:
Crystal structure of ERK2 in complex with an adenosine derivative

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