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- ChemComp-4QJ: (11R,15S)-4-{[4-(6-fluoropyridin-2-yl)phenyl]methyl}-8-methyl-5-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4QJ
NameName: (11R,15S)-4-{[4-(6-fluoropyridin-2-yl)phenyl]methyl}-8-methyl-5-(phenylamino)-1,3,4,8,10-pentaazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

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Chemical information

Composition
Formula: C29H26FN7O / Number of atoms: 64 / Formula weight: 507.561 / Formal charge: 0
Others

5b25

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4QJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5B25
History
Create componentJan 13, 2016
Initial releaseFeb 3, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / 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 3.385CN1C(=O)c2c(Nc3ccccc3)n(Cc4ccc(cc4)c5cccc(F)n5)nc2N6[CH]7CCC[CH]7N=C16
OpenEye OEToolkits 2.0.4CN1C(=O)c2c(nn(c2Nc3ccccc3)Cc4ccc(cc4)c5cccc(n5)F)N6C1=NC7C6CCC7

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)c2c(Nc3ccccc3)n(Cc4ccc(cc4)c5cccc(F)n5)nc2N6[C@H]7CCC[C@H]7N=C16
OpenEye OEToolkits 2.0.4CN1C(=O)c2c(nn(c2Nc3ccccc3)Cc4ccc(cc4)c5cccc(n5)F)N6C1=N[C@H]7[C@@H]6CCC7

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InChI

InChI 1.03InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/m1/s1

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InChIKey

InChI 1.03BBIPVJCGIASXJB-PKTZIBPZSA-N

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PDB entries

Showing all 1 items

PDB-5b25:
Crystal structure of human PDE1B with inhibitor 3

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