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- ChemComp-BV0: 6-azanyl-11-methyl-2-oxidanylidene-7-[[(2R)-oxolan-2-yl]methyl]-N... -

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Basic information

EntryDatabase: PDB chemical components / ID: BV0
NameName: 6-azanyl-11-methyl-2-oxidanylidene-7-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide

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Chemical information

Composition
Formula: C24H25N6O3 / Number of atoms: 58 / Formula weight: 445.494 / Formal charge: 1
Others

6jk6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BV0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JK6
History
Create componentMar 8, 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 3.385CC1=CC=CN2C(=O)c3cc(C(=O)NCc4cccnc4)c(N)[n+](C[CH]5CCCO5)c3N=C12
OpenEye OEToolkits 2.0.6CC1=CC=CN2C1=Nc3c(cc(c([n+]3CC4CCCO4)N)C(=O)NCc5cccnc5)C2=O

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SMILES CANONICAL

CACTVS 3.385CC1=CC=CN2C(=O)c3cc(C(=O)NCc4cccnc4)c(N)[n+](C[C@H]5CCCO5)c3N=C12
OpenEye OEToolkits 2.0.6CC1=CC=CN2C1=Nc3c(cc(c([n+]3C[C@H]4CCCO4)N)C(=O)NCc5cccnc5)C2=O

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InChI

InChI 1.03InChI=1S/C24H24N6O3/c1-15-5-3-9-29-21(15)28-22-19(24(29)32)11-18(20(25)30(22)14-17-7-4-10-33-17)23(31)27-13-16-6-2-8-26-12-16/h2-3,5-6,8-9,11-12,17,25H,4,7,10,13-14H2,1H3,(H,27,31)/p+1/t17-/m1/s1

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InChIKey

InChI 1.03XPXWHWPEIBBBCJ-QGZVFWFLSA-O

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PDB entries

Showing all 3 items

PDB-6jk6:
Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 2-8-s2

PDB-6jkf:
Crystal structure of Serratia marcescens Chitinase B complexed with compound 2-8-s2

PDB-6jmn:
Crystal structure of Ostrinia furnacalis Chitinase h complexed with compound 2-8-s2

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