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- ChemComp-A8T: 2-{6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}prop... -

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Basic information

EntryDatabase: PDB chemical components / ID: A8T
NameName: 2-{6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}propan-2-ol

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Chemical information

Composition
Formula: C27H29N5O / Number of atoms: 62 / Formula weight: 439.552 / Formal charge: 0
Others

4qim

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A8T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QIM
History
Create componentJun 19, 2014
Initial releaseJul 23, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / 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(ccc1N5CCN(c3nnc(c2c3cccc2)Cc4ccccc4)CC5)C(O)(C)C
CACTVS 3.385CC(C)(O)c1ccc(nc1)N2CCN(CC2)c3nnc(Cc4ccccc4)c5ccccc35
OpenEye OEToolkits 1.7.6CC(C)(c1ccc(nc1)N2CCN(CC2)c3c4ccccc4c(nn3)Cc5ccccc5)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O)c1ccc(nc1)N2CCN(CC2)c3nnc(Cc4ccccc4)c5ccccc35
OpenEye OEToolkits 1.7.6CC(C)(c1ccc(nc1)N2CCN(CC2)c3c4ccccc4c(nn3)Cc5ccccc5)O

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InChI

InChI 1.03InChI=1S/C27H29N5O/c1-27(2,33)21-12-13-25(28-19-21)31-14-16-32(17-15-31)26-23-11-7-6-10-22(23)24(29-30-26)18-20-8-4-3-5-9-20/h3-13,19,33H,14-18H2,1-2H3

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InChIKey

InChI 1.03KSWYJUIFHPSZOL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}propan-2-ol
OpenEye OEToolkits 1.7.62-[6-[4-[4-(phenylmethyl)phthalazin-1-yl]piperazin-1-yl]pyridin-3-yl]propan-2-ol

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PDB entries

Showing all 1 items

PDB-4qim:
Structure of the human smoothened receptor in complex with ANTA XV

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