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- ChemComp-4O3: (11aS)-6-(4-fluorobenzyl)-5,6,11,11a-tetrahydro-1H-imidazo[1',5':... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4O3
NameName: (11aS)-6-(4-fluorobenzyl)-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indole-1,3(2H)-dione

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Chemical information

Composition
Formula: C20H16FN3O2 / Number of atoms: 42 / Formula weight: 349.358 / Formal charge: 0
Others

4zga

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4O3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZGA
History
Create componentApr 23, 2015
Initial releaseOct 14, 2015
External linksUniChem / ChemSpider / BindingDB / PubChem / 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 12.01C2N5C(=O)NC(=O)C5Cc3c1ccccc1n(c23)Cc4ccc(cc4)F
CACTVS 3.385Fc1ccc(Cn2c3CN4[CH](Cc3c5ccccc25)C(=O)NC4=O)cc1
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c3c(n2Cc4ccc(cc4)F)CN5C(C3)C(=O)NC5=O

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(Cn2c3CN4[C@@H](Cc3c5ccccc25)C(=O)NC4=O)cc1
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c3c(n2Cc4ccc(cc4)F)CN5[C@@H](C3)C(=O)NC5=O

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InChI

InChI 1.03InChI=1S/C20H16FN3O2/c21-13-7-5-12(6-8-13)10-23-16-4-2-1-3-14(16)15-9-17-19(25)22-20(26)24(17)11-18(15)23/h1-8,17H,9-11H2,(H,22,25,26)/t17-/m0/s1

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InChIKey

InChI 1.03LRGAZQBFSHLAGN-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(11aS)-6-(4-fluorobenzyl)-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indole-1,3(2H)-dione

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PDB entries

Showing all 1 items

PDB-4zga:
Structural basis for inhibition of human autotaxin by four novel compounds

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