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- ChemComp-Z9A: methyl N~2~-[4-(4-bromophenyl)butanoyl]-D-asparaginyl-L-alaninate -

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Basic information

EntryDatabase: PDB chemical components / ID: Z9A
NameName: methyl N~2~-[4-(4-bromophenyl)butanoyl]-D-asparaginyl-L-alaninate

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Chemical information

Composition
Formula: C18H24BrN3O5 / Number of atoms: 51 / Formula weight: 442.304 / Formal charge: 0
Others

7mdf

Type: non-polymer / PDB classification: HETAIN / Three letter code: Z9A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MDF
History
Create componentApr 13, 2021
Initial releaseSep 28, 2022
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

ACDLabs 12.01Brc1ccc(CCCC(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)OC)cc1
CACTVS 3.385COC(=O)[CH](C)NC(=O)[CH](CC(N)=O)NC(=O)CCCc1ccc(Br)cc1
OpenEye OEToolkits 2.0.7CC(C(=O)OC)NC(=O)C(CC(=O)N)NC(=O)CCCc1ccc(cc1)Br

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SMILES CANONICAL

CACTVS 3.385COC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)CCCc1ccc(Br)cc1
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)OC)NC(=O)[C@@H](CC(=O)N)NC(=O)CCCc1ccc(cc1)Br

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InChI

InChI 1.03InChI=1S/C18H24BrN3O5/c1-11(18(26)27-2)21-17(25)14(10-15(20)23)22-16(24)5-3-4-12-6-8-13(19)9-7-12/h6-9,11,14H,3-5,10H2,1-2H3,(H2,20,23)(H,21,25)(H,22,24)/t11-,14+/m0/s1

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InChIKey

InChI 1.03UMJYMQGCXBKOHD-SMDDNHRTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl N~2~-[4-(4-bromophenyl)butanoyl]-D-asparaginyl-L-alaninate
OpenEye OEToolkits 2.0.7methyl (2~{S})-2-[[(2~{R})-4-azanyl-2-[4-(4-bromophenyl)butanoylamino]-4-oxidanylidene-butanoyl]amino]propanoate

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PDB entries

Showing all 1 items

PDB-7mdf:
Full-length S95A ClbP bound to N-acyl-D-asparagine analog

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