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- ChemComp-BU0: 6-azanyl-2-oxidanylidene-N-[(1S)-1-phenylethyl]-7-(phenylmethyl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: BU0
NameName: 6-azanyl-2-oxidanylidene-N-[(1S)-1-phenylethyl]-7-(phenylmethyl)-1$l^{4},9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene-5-carboxamide

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Chemical information

Composition
Formula: C27H25N5O2 / Number of atoms: 59 / Formula weight: 451.52 / Formal charge: 1
Others

6jjr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BU0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JJR
History
Create componentMar 7, 2019
Initial releaseFeb 19, 2020
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

CACTVS 3.385C[CH](NC(=O)c1cc2C(=O)[n]3ccccc3Nc2[n+](Cc4ccccc4)c1N)c5ccccc5
OpenEye OEToolkits 2.0.6CC(c1ccccc1)NC(=O)c2cc3c([n+](c2N)Cc4ccccc4)NC5=CC=CC=[N]5C3=O

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC(=O)c1cc2C(=O)[n]3ccccc3Nc2[n+](Cc4ccccc4)c1N)c5ccccc5
OpenEye OEToolkits 2.0.6C[C@@H](c1ccccc1)NC(=O)c2cc3c([n+](c2N)Cc4ccccc4)NC5=CC=CC=[N]5C3=O

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InChI

InChI 1.03InChI=1S/C27H24N5O2/c1-18(20-12-6-3-7-13-20)29-26(33)21-16-22-25(30-23-14-8-9-15-31(23)27(22)34)32(24(21)28)17-19-10-4-2-5-11-19/h2-16,18H,17H2,1H3,(H3,28,29,30,33,34)/p+1/t18-/m0/s1

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InChIKey

InChI 1.03IKXRESRZQJXDGC-SFHVURJKSA-O

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PDB entries

Showing all 2 items

PDB-6jjr:
Crystal structure of human chitotriosidase-1 (hChit1) catalytic domain in complex with compound 2-8-14

PDB-6jk9:
Crystal structure of Serratia marcescens Chitinase B complexed with compound 2-8-14

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