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- ChemComp-3IU: N-[(3S)-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylidene-2,3-dih... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3IU
NameName: N-[(3S)-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide

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Chemical information

Composition
Formula: C27H27N5O4 / Number of atoms: 63 / Formula weight: 485.534 / Formal charge: 0
Others

7fd0

Type: non-polymer / PDB classification: HETAIN / Three letter code: 3IU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FD0
History
Create componentJul 19, 2021
Initial releaseJan 19, 2022
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 3.385CN1C(=O)[CH](COc2ccc(cc12)C#CC3CCOCC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4
OpenEye OEToolkits 2.0.7CN1c2cc(ccc2OCC(C1=O)NC(=O)c3[nH]c(nn3)Cc4ccccc4)C#CC5CCOCC5

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)[C@H](COc2ccc(cc12)C#CC3CCOCC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4
OpenEye OEToolkits 2.0.7CN1c2cc(ccc2OC[C@@H](C1=O)NC(=O)c3[nH]c(nn3)Cc4ccccc4)C#CC5CCOCC5

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InChI

InChI 1.03InChI=1S/C27H27N5O4/c1-32-22-15-20(8-7-18-11-13-35-14-12-18)9-10-23(22)36-17-21(27(32)34)28-26(33)25-29-24(30-31-25)16-19-5-3-2-4-6-19/h2-6,9-10,15,18,21H,11-14,16-17H2,1H3,(H,28,33)(H,29,30,31)/t21-/m0/s1

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InChIKey

InChI 1.03LIXYKOPHOIRESO-NRFANRHFSA-N

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PDB entries

Showing all 1 items

PDB-7fd0:
Crystal Structure of human RIPK1 kinase domain in complex with a novel inhibitor

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