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- ChemComp-OZK: 3-azanyl-3-methyl-~{N}-[(3~{R})-4-oxidanylidene-5-[[4-[2-(1~{H}-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: OZK
NameName: 3-azanyl-3-methyl-~{N}-[(3~{R})-4-oxidanylidene-5-[[4-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]butanamide

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Chemical information

Composition
Formula: C28H29N7O3 / Number of atoms: 67 / Formula weight: 511.575 / Formal charge: 0
Others

6yn8

Type: non-polymer / PDB classification: HETAIN / Three letter code: OZK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YN8
History
Create componentApr 12, 2020
Initial releaseJun 24, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / ZINC / 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 3.385CC(C)(N)CC(=O)N[CH]1COc2ccccc2N(Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)C1=O
OpenEye OEToolkits 2.0.7CC(C)(CC(=O)NC1COc2ccccc2N(C1=O)Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)N

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SMILES CANONICAL

CACTVS 3.385CC(C)(N)CC(=O)N[C@@H]1COc2ccccc2N(Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)C1=O
OpenEye OEToolkits 2.0.7CC(C)(CC(=O)N[C@@H]1COc2ccccc2N(C1=O)Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)N

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InChI

InChI 1.03InChI=1S/C28H29N7O3/c1-28(2,29)15-25(36)30-22-17-38-24-10-6-5-9-23(24)35(27(22)37)16-18-11-13-19(14-12-18)20-7-3-4-8-21(20)26-31-33-34-32-26/h3-14,22H,15-17,29H2,1-2H3,(H,30,36)(H,31,32,33,34)/t22-/m1/s1

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InChIKey

InChI 1.03PJFIRCYASUNIFO-JOCHJYFZSA-N

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PDB entries

Showing all 1 items

PDB-6yn8:
Human MALT1(334-719) in complex with a tetrazole containing compound

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