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- ChemComp-4O2: 3-[(11aS)-6-(4-fluorobenzyl)-1,3-dioxo-5,6,11,11a-tetrahydro-1H-i... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4O2
NameName: 3-[(11aS)-6-(4-fluorobenzyl)-1,3-dioxo-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H)-yl]propanoic acid

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Chemical information

Composition
Formula: C23H20FN3O4 / Number of atoms: 51 / Formula weight: 421.421 / Formal charge: 0
Others

4zg9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4O2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZG9
History
Create componentApr 23, 2015
Initial releaseOct 14, 2015
External linksUniChem / ChemSpider / 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 12.01C(CC(O)=O)N5C(=O)C1N(Cc3c(C1)c2ccccc2n3Cc4ccc(cc4)F)C5=O
CACTVS 3.385OC(=O)CCN1C(=O)[CH]2Cc3c(CN2C1=O)n(Cc4ccc(F)cc4)c5ccccc35
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c3c(n2Cc4ccc(cc4)F)CN5C(C3)C(=O)N(C5=O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCN1C(=O)[C@@H]2Cc3c(CN2C1=O)n(Cc4ccc(F)cc4)c5ccccc35
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c3c(n2Cc4ccc(cc4)F)CN5[C@@H](C3)C(=O)N(C5=O)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C23H20FN3O4/c24-15-7-5-14(6-8-15)12-26-18-4-2-1-3-16(18)17-11-19-22(30)25(10-9-21(28)29)23(31)27(19)13-20(17)26/h1-8,19H,9-13H2,(H,28,29)/t19-/m0/s1

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InChIKey

InChI 1.03FARUMNUOOCOIFR-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(11aS)-6-(4-fluorobenzyl)-1,3-dioxo-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H)-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-4zg9:
Structural basis for inhibition of human autotaxin by four novel compounds

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