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- ChemComp-89K: N-[(2S)-3-cyclohexyl-1-oxidanylidene-1-[[(2S,3S)-3-oxidanyl-4-oxi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 89K
NameName: N-[(2S)-3-cyclohexyl-1-oxidanylidene-1-[[(2S,3S)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide

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Chemical information

Composition
Formula: C34H42N4O6 / Number of atoms: 86 / Formula weight: 602.72 / Formal charge: 0
Others

7w34

Type: non-polymer / PDB classification: HETAIN / Three letter code: 89K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7W34
History
Create componentNov 30, 2021
Initial releaseMay 31, 2023
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 3.385O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NCc5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)C(C(CC2CCCNC2=O)NC(=O)C(CC3CCCCC3)NC(=O)c4cc5ccccc5o4)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]([C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NCc5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)[C@H]([C@H](C[C@@H]2CCCNC2=O)NC(=O)[C@H](CC3CCCCC3)NC(=O)c4cc5ccccc5o4)O

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InChI

InChI 1.03InChI=1S/C34H42N4O6/c39-30(34(43)36-21-23-12-5-2-6-13-23)26(19-25-15-9-17-35-31(25)40)37-32(41)27(18-22-10-3-1-4-11-22)38-33(42)29-20-24-14-7-8-16-28(24)44-29/h2,5-8,12-14,16,20,22,25-27,30,39H,1,3-4,9-11,15,17-19,21H2,(H,35,40)(H,36,43)(H,37,41)(H,38,42)/t25-,26-,27-,30-/m0/s1

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InChIKey

InChI 1.03QBWBVQMSMXVSSF-YRUYCOJQSA-N

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PDB entries

Showing all 2 items

PDB-7w34:
The crystal structure of human CtsL in complex with 14b

PDB-7x79:
The crystal structure of human Calpain-1 protease core in complex with 14b

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