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- ChemComp-3IF: N-[(3S)-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dih... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3IF
NameName: N-[(3S)-7-(2-cyclopropylethynyl)-5-methyl-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: C25H23N5O3 / Number of atoms: 56 / Formula weight: 441.482 / Formal charge: 0
Others

7fcz

Type: non-polymer / PDB classification: HETAIN / Three letter code: 3IF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FCZ
History
Create componentJul 16, 2021
Initial releaseJan 19, 2022
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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#CC3CC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4
OpenEye OEToolkits 2.0.7CN1c2cc(ccc2OCC(C1=O)NC(=O)c3[nH]c(nn3)Cc4ccccc4)C#CC5CC5

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)[C@H](COc2ccc(cc12)C#CC3CC3)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#CC5CC5

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InChI

InChI 1.03InChI=1S/C25H23N5O3/c1-30-20-13-18(10-9-16-7-8-16)11-12-21(20)33-15-19(25(30)32)26-24(31)23-27-22(28-29-23)14-17-5-3-2-4-6-17/h2-6,11-13,16,19H,7-8,14-15H2,1H3,(H,26,31)(H,27,28,29)/t19-/m0/s1

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InChIKey

InChI 1.03QDIMLDKKJUQINI-IBGZPJMESA-N

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PDB entries

Showing all 1 items

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

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