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- ChemComp-L2R: (2~{S})-2-[bis(1~{H}-imidazol-4-ylmethyl)amino]-5-(3-phenyl-5-sul... -

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Basic information

EntryDatabase: PDB chemical components / ID: L2R
NameName: (2~{S})-2-[bis(1~{H}-imidazol-4-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl)pentanoic acid

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Chemical information

Composition
Formula: C21H24N8O2S / Number of atoms: 56 / Formula weight: 452.533 / Formal charge: 0
Others

8a4m

Type: non-polymer / PDB classification: HETAIN / Three letter code: L2R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A4M
History
Create componentJun 14, 2022
Modify descriptorAug 22, 2022
Initial releaseApr 26, 2023
External linksUniChem / ChemSpider / ChEMBL / 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 3.385OC(=O)[CH](CCCN1C(=S)NN=C1c2ccccc2)N(Cc3c[nH]cn3)Cc4c[nH]cn4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2=NNC(=S)N2CCCC(C(=O)O)N(Cc3c[nH]cn3)Cc4c[nH]cn4

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H](CCCN1C(=S)NN=C1c2ccccc2)N(Cc3c[nH]cn3)Cc4c[nH]cn4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2=NNC(=S)N2CCC[C@@H](C(=O)O)N(Cc3c[nH]cn3)Cc4c[nH]cn4

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InChI

InChI 1.06InChI=1S/C21H24N8O2S/c30-20(31)18(28(11-16-9-22-13-24-16)12-17-10-23-14-25-17)7-4-8-29-19(26-27-21(29)32)15-5-2-1-3-6-15/h1-3,5-6,9-10,13-14,18H,4,7-8,11-12H2,(H,22,24)(H,23,25)(H,27,32)(H,30,31)/t18-/m0/s1

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InChIKey

InChI 1.06YWCRDRKNQRFREX-SFHVURJKSA-N

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PDB entries

Showing all 1 items

PDB-8a4m:
Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in complex with compound 8 (JMV-7061)

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