ChemComp-UUK: tert-butyl (1-((4-(dibenzylamino)-4-oxobutyl)amino)-4-methyl-1-ox...

Basic information

• Entry: Database: PDB chemical components / ID: UUK
• Name: Name: tert-butyl (1-((4-(dibenzylamino)-4-oxobutyl)amino)-4-methyl-1-oxopentan-2-yl)carbamate; Synonyms: ~{tert}-butyl ~{N}-[(2~{S})-1-[[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate; acrylamide inhibitor Gu3110

Chemical information

Composition

Formula: C₂₉H₄₁N₃O₄ / Number of atoms: 77 / Formula weight: 495.654 / Formal charge: 0

Others

7nxl

Type: non-polymer / PDB classification: HETAIN / Three letter code: UUK / Model coordinates PDB-ID: 7NXL

History

Create component	Mar 19, 2021
Initial release	Sep 8, 2021

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Details

SMILES

• CACTVS 3.385: CC(C)C[CH](NC(=O)OC(C)(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2
• OpenEye OEToolkits 2.0.7: CC(C)CC(C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)OC(C)(C)C

SMILES CANONICAL

• CACTVS 3.385: CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2
• OpenEye OEToolkits 2.0.7: CC(C)C[C@@H](C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)OC(C)(C)C

InChI

• InChI 1.03: InChI=1S/C29H41N3O4/c1-22(2)19-25(31-28(35)36-29(3,4)5)27(34)30-18-12-17-26(33)32(20-23-13-8-6-9-14-23)21-24-15-10-7-11-16-24/h6-11,13-16,22,25H,12,17-21H2,1-5H3,(H,30,34)(H,31,35)/t25-/m0/s1

InChIKey

• InChI 1.03: RIIFVLHFONFLOV-VWLOTQADSA-N

PDB entries

Showing all 1 items

PDB-7nxl:
Structure of human cathepsin K in complex with the acrylamide inhibitor Gu3110