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- ChemComp-KJ0: N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-oxidanyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: KJ0
NameName: N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-carboxamide

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Chemical information

Composition
Formula: C30H40N4O6 / Number of atoms: 80 / Formula weight: 552.662 / Formal charge: 0
Others

8gx2

Type: non-polymer / PDB classification: HETAIN / Three letter code: KJ0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GX2
History
Create componentSep 22, 2022
Initial releaseSep 20, 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)NC5CC5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(o2)C(=O)NC(CC3CCCCC3)C(=O)NC(CC4CCCNC4=O)C(C(=O)NC5CC5)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)NC5CC5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(o2)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](C[C@@H]4CCCNC4=O)[C@@H](C(=O)NC5CC5)O

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InChI

InChI 1.06InChI=1S/C30H40N4O6/c35-26(30(39)32-21-12-13-21)22(16-20-10-6-14-31-27(20)36)33-28(37)23(15-18-7-2-1-3-8-18)34-29(38)25-17-19-9-4-5-11-24(19)40-25/h4-5,9,11,17-18,20-23,26,35H,1-3,6-8,10,12-16H2,(H,31,36)(H,32,39)(H,33,37)(H,34,38)/t20-,22-,23-,26-/m0/s1

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InChIKey

InChI 1.06FLHCDUBGBDAQOK-SZBRSHHCSA-N

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PDB entries

Showing all 2 items

PDB-8gx2:
The crystal structure of human CtsL in complex with 14c

PDB-8gx3:
The crystal structure of human Calpain-1 protease core in complex with 14c

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