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- ChemComp-3P1: 8-[(quinolin-2-ylmethyl)amino]adenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: 3P1
NameName: 8-[(quinolin-2-ylmethyl)amino]adenosine

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Chemical information

Composition
Formula: C20H21N7O4 / Number of atoms: 52 / Formula weight: 423.425 / Formal charge: 0
Others

3ldp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3P1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LDP
History
Create componentJan 25, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.352Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(NCc4ccc5ccccc5n4)nc12
OpenEye OEToolkits 1.7.0c1ccc2c(c1)ccc(n2)CNc3nc4c(ncnc4n3C5C(C(C(O5)CO)O)O)N

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SMILES CANONICAL

CACTVS 3.352Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc4ccc5ccccc5n4)nc12
OpenEye OEToolkits 1.7.0c1ccc2c(c1)ccc(n2)CNc3nc4c(ncnc4n3[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)N

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InChI

InChI 1.03InChI=1S/C20H21N7O4/c21-17-14-18(24-9-23-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)22-7-11-6-5-10-3-1-2-4-12(10)25-11/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,22,26)(H2,21,23,24)/t13-,15-,16-,19-/m1/s1

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InChIKey

InChI 1.03NAHSCHKAPXMNFP-NVQRDWNXSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(2R,3R,4S,5R)-2-[6-azanyl-8-(quinolin-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

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PDB entries

Showing all 2 items

PDB-3ldp:
Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with small molecule inhibitor

PDB-3ldq:
Crystal structure of HSC70/BAG1 in complex with small molecule inhibitor

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