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- ChemComp-94M: 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 94M
NameName: 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine
Synonyms: BIIB021

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Chemical information

Composition
Formula: C14H15ClN6O / Number of atoms: 37 / Formula weight: 318.762 / Formal charge: 0
Others

3o6o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 94M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3O6O
History
Create componentJul 30, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsSep 28, 2022
External linksUniChem / ChemSpider / 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 12.01Clc3nc(nc1c3ncn1Cc2ncc(c(OC)c2C)C)N
CACTVS 3.370COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
OpenEye OEToolkits 1.7.0Cc1cnc(c(c1OC)C)Cn2cnc3c2nc(nc3Cl)N

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SMILES CANONICAL

CACTVS 3.370COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
OpenEye OEToolkits 1.7.0Cc1cnc(c(c1OC)C)Cn2cnc3c2nc(nc3Cl)N

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InChI

InChI 1.03InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)

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InChIKey

InChI 1.03QULDDKSCVCJTPV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine
OpenEye OEToolkits 1.7.06-chloro-9-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]purin-2-amine

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PDB entries

Showing all 5 items

PDB-3o6o:
Crystal Structure of the N-terminal domain of an HSP90 from Trypanosoma Brucei, Tb10.26.1080 in the presence of an the inhibitor BIIB021

PDB-3qdd:
HSP90A N-terminal domain in complex with BIIB021

PDB-4z1g:
Crystal structure of human Trap1 with BIIB-021

PDB-7s9f:
Cryogenic Human Hsp90a-NTD bound to BIIB021

PDB-7s9g:
Room-temperature Human Hsp90a-NTD bound to BIIB021

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