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- ChemComp-LDN: 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline -

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Basic information

EntryDatabase: PDB chemical components / ID: LDN
NameName: 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

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Chemical information

Composition
Formula: C25H22N6 / Number of atoms: 53 / Formula weight: 406.482 / Formal charge: 0
Others

3mdy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LDN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MDY
History
Create componentApr 2, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / DrugBank / HMDB / 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

ACDLabs 12.01n1cc(cn2ncc(c12)c3c4ccccc4ncc3)c6ccc(N5CCNCC5)cc6
CACTVS 3.370C1CN(CCN1)c2ccc(cc2)c3cnc4n(c3)ncc4c5ccnc6ccccc56
OpenEye OEToolkits 1.7.0c1ccc2c(c1)c(ccn2)c3cnn4c3ncc(c4)c5ccc(cc5)N6CCNCC6

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SMILES CANONICAL

CACTVS 3.370C1CN(CCN1)c2ccc(cc2)c3cnc4n(c3)ncc4c5ccnc6ccccc56
OpenEye OEToolkits 1.7.0c1ccc2c(c1)c(ccn2)c3cnn4c3ncc(c4)c5ccc(cc5)N6CCNCC6

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InChI

InChI 1.03InChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2

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InChIKey

InChI 1.03CDOVNWNANFFLFJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{6-[4-(piperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl}quinoline
OpenEye OEToolkits 1.7.04-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

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PDB entries

Showing all 4 items

PDB-3mdy:
Crystal structure of the cytoplasmic domain of the bone morphogenetic protein receptor type-1B (BMPR1B) in complex with FKBP12 and LDN-193189

PDB-3my0:
Crystal structure of the ACVRL1 (ALK1) kinase domain bound to LDN-193189

PDB-3q4u:
Crystal structure of the ACVR1 kinase domain in complex with LDN-193189

PDB-6uns:
Kinase domain of ALK2-K492A/K493A with LDN-193189

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