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- ChemComp-UUW: N-(4-(dibenzylamino)-4-oxobutyl)-2-(5-(dimethylamino)pentanamido)... -

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Basic information

EntryDatabase: PDB chemical components / ID: UUW
NameName: N-(4-(dibenzylamino)-4-oxobutyl)-2-(5-(dimethylamino)pentanamido)-4-methylpentanamide
Synonyms: (2~{S})-~{N}-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide; activity-based probe Gu3416; (2S)-N-[4-[bis(phenylmethyl)amino]-4- ...Synonyms: (2~{S})-~{N}-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide; activity-based probe Gu3416; (2S)-N-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide

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Chemical information

Composition
Formula: C31H46N4O3 / Number of atoms: 84 / Formula weight: 522.722 / Formal charge: 0
Others

7nxm

Type: non-polymer / PDB classification: HETAIN / Three letter code: UUW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NXM
History
Create componentMar 21, 2021
Modify synonymsMar 22, 2021
Initial releaseSep 8, 2021
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 3.385CC(C)C[CH](NC(=O)CCCCN(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)CCCCN(C)C

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C31H46N4O3/c1-25(2)22-28(33-29(36)18-11-12-21-34(3)4)31(38)32-20-13-19-30(37)35(23-26-14-7-5-8-15-26)24-27-16-9-6-10-17-27/h5-10,14-17,25,28H,11-13,18-24H2,1-4H3,(H,32,38)(H,33,36)/t28-/m0/s1

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InChIKey

InChI 1.03MYOVPOSHNFZORZ-NDEPHWFRSA-N

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PDB entries

Showing all 1 items

PDB-7nxm:
Structure of human cathepsin K in complex with the selective activity-based probe Gu3416

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