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- ChemComp-7PP: 5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7PP
NameName: 5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpent-4-yn-2
Synonyms: EC44

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Chemical information

Composition
Formula: C21H24ClN5O2 / Number of atoms: 53 / Formula weight: 413.901 / Formal charge: 0
Others

3nmq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7PP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NMQ
History
Create componentJun 25, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01Clc1nc(nc2c1c(C#CCC(O)(C)C)cn2Cc3ncc(c(OC)c3C)C)N
CACTVS 3.370COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C
OpenEye OEToolkits 1.7.0Cc1cnc(c(c1OC)C)Cn2cc(c3c2nc(nc3Cl)N)C#CCC(C)(C)O

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SMILES CANONICAL

CACTVS 3.370COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C
OpenEye OEToolkits 1.7.0Cc1cnc(c(c1OC)C)Cn2cc(c3c2nc(nc3Cl)N)C#CCC(C)(C)O

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InChI

InChI 1.03InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26)

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InChIKey

InChI 1.03VOASEWXFCTZRDF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpent-4-yn-2-ol
OpenEye OEToolkits 1.7.05-[2-azanyl-4-chloro-7-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methyl-pent-4-yn-2-ol

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PDB entries

Showing all 3 items

PDB-3nmq:
Hsp90b N-terminal domain in complex with EC44, a pyrrolo-pyrimidine methoxypyridine inhibitor

PDB-7s9h:
Cryogenic Human Hsp90a-NTD bound to EC144

PDB-7s9i:
Room-temperature Human Hsp90a-NTD bound to EC144

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