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- ChemComp-LGF: 1-[5-[[3-[2,4-bis(fluoranyl)phenyl]-6,8-dihydro-5~{H}-imidazo[1,5... -

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Basic information

EntryDatabase: PDB chemical components / ID: LGF
NameName: 1-[5-[[3-[2,4-bis(fluoranyl)phenyl]-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazin-7-yl]carbonyl]-6-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]ethane-1,2-dione
Synonyms: 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM

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Chemical information

Composition
Formula: C27H24F2N6O5 / Number of atoms: 64 / Formula weight: 550.513 / Formal charge: 0
Others

2qd9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LGF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QD9
History
Create componentJun 25, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify aromatic flagNov 30, 2018
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385COc1nc2[nH]cc(C(=O)C(=O)N3CC[CH](O)C3)c2cc1C(=O)N4CCn5c(C4)cnc5c6ccc(F)cc6F
OpenEye OEToolkits 2.0.6COc1c(cc2c(c[nH]c2n1)C(=O)C(=O)N3CCC(C3)O)C(=O)N4CCn5c(cnc5c6ccc(cc6F)F)C4

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SMILES CANONICAL

CACTVS 3.385COc1nc2[nH]cc(C(=O)C(=O)N3CC[C@@H](O)C3)c2cc1C(=O)N4CCn5c(C4)cnc5c6ccc(F)cc6F
OpenEye OEToolkits 2.0.6COc1c(cc2c(c[nH]c2n1)C(=O)C(=O)N3CC[C@H](C3)O)C(=O)N4CCn5c(cnc5c6ccc(cc6F)F)C4

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InChI

InChI 1.03InChI=1S/C27H24F2N6O5/c1-40-25-19(9-18-20(11-30-23(18)32-25)22(37)27(39)33-5-4-16(36)13-33)26(38)34-6-7-35-15(12-34)10-31-24(35)17-3-2-14(28)8-21(17)29/h2-3,8-11,16,36H,4-7,12-13H2,1H3,(H,30,32)/t16-/m1/s1

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InChIKey

InChI 1.03GRRHHDRNCLEFSY-MRXNPFEDSA-N

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PDB entries

Showing all 1 items

PDB-2qd9:
P38 Alpha Map Kinase inhibitor based on heterobicyclic scaffolds

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