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- ChemComp-H9F: 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: H9F
NameName: 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
Commentinhibitor*YM

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Chemical information

Composition
Formula: C24H40N8O4 / Number of atoms: 76 / Formula weight: 504.626 / Formal charge: 0
Others

7dmc

Type: non-polymer / PDB classification: HETAIN / Three letter code: H9F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DMC
History
Create componentDec 4, 2020
Initial releaseDec 8, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / NMRShiftDB / Nikkaji / 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

CACTVS 3.385OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO
OpenEye OEToolkits 2.0.7C1CCN(CC1)c2c3c(c(nc(n3)N(CCO)CCO)N4CCCCC4)nc(n2)N(CCO)CCO

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SMILES CANONICAL

CACTVS 3.385OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO
OpenEye OEToolkits 2.0.7C1CCN(CC1)c2c3c(c(nc(n3)N(CCO)CCO)N4CCCCC4)nc(n2)N(CCO)CCO

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InChI

InChI 1.03InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2

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InChIKey

InChI 1.03IZEKFCXSFNUWAM-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-7dmc:
Dipyridamole binds to the N-terminal domain of human Hsp90A

PDB-8i4a:
Cryo-EM structure of dipyridamole-bound ABCC4

PDB-8t6u:
Cryo-EM structure of human Anion Exchanger 1 bound to Dipyridamole

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