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- ChemComp-FO0: 6-azanyl-11-methyl-2-oxidanylidene-N-[(1S)-1-pyridin-3-ylethyl]-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: FO0
NameName: 6-azanyl-11-methyl-2-oxidanylidene-N-[(1S)-1-pyridin-3-ylethyl]-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

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Chemical information

Composition
Formula: C20H18N6O2 / Number of atoms: 46 / Formula weight: 374.396 / Formal charge: 0
Others

7cb1

Type: non-polymer / PDB classification: HETAIN / Three letter code: FO0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CB1
History
Create componentJun 11, 2020
Initial releaseJun 16, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385C[CH](NC(=O)c1cc2C(=O)N3C=CC=C(C)C3=Nc2nc1N)c4cccnc4
OpenEye OEToolkits 2.0.7CC1=CC=CN2C1=Nc3c(cc(c(n3)N)C(=O)NC(C)c4cccnc4)C2=O

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC(=O)c1cc2C(=O)N3C=CC=C(C)C3=Nc2nc1N)c4cccnc4
OpenEye OEToolkits 2.0.7CC1=CC=CN2C1=Nc3c(cc(c(n3)N)C(=O)N[C@@H](C)c4cccnc4)C2=O

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InChI

InChI 1.03InChI=1S/C20H18N6O2/c1-11-5-4-8-26-18(11)25-17-15(20(26)28)9-14(16(21)24-17)19(27)23-12(2)13-6-3-7-22-10-13/h3-10,12H,1-2H3,(H2,21,24)(H,23,27)/t12-/m0/s1

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InChIKey

InChI 1.03FHRKZGQIKPGLAU-LBPRGKRZSA-N

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PDB entries

Showing all 1 items

PDB-7cb1:
Structure of Serratia marcescens chitinase B complexed with compound 6q

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