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- ChemComp-KCE: [(1~{S},2~{R})-1-[1-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: KCE
NameName: [(1~{S},2~{R})-1-[1-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrazol-5-yl]-3-(4-~{tert}-butylphenyl)-2-methyl-propyl]diazane

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Chemical information

Composition
Formula: C23H30N6O2 / Number of atoms: 61 / Formula weight: 422.523 / Formal charge: 0
Others

6ron

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KCE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RON
History
Create componentMay 13, 2019
Initial releaseJul 8, 2020
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](Cc1ccc(cc1)C(C)(C)C)[CH](NN)c2nnnn2Cc3ccc4OCOc4c3
OpenEye OEToolkits 2.0.7CC(Cc1ccc(cc1)C(C)(C)C)C(c2nnnn2Cc3ccc4c(c3)OCO4)NN

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SMILES CANONICAL

CACTVS 3.385C[C@H](Cc1ccc(cc1)C(C)(C)C)[C@H](NN)c2nnnn2Cc3ccc4OCOc4c3
OpenEye OEToolkits 2.0.7C[C@H](Cc1ccc(cc1)C(C)(C)C)[C@@H](c2nnnn2Cc3ccc4c(c3)OCO4)NN

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InChI

InChI 1.03InChI=1S/C23H30N6O2/c1-15(11-16-5-8-18(9-6-16)23(2,3)4)21(25-24)22-26-27-28-29(22)13-17-7-10-19-20(12-17)31-14-30-19/h5-10,12,15,21,25H,11,13-14,24H2,1-4H3/t15-,21+/m1/s1

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InChIKey

InChI 1.03BBOIZOIQFPNBML-VFNWGFHPSA-N

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PDB entries

Showing all 1 items

PDB-6ron:
Endothiapepsin in complex with compound 046

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