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- ChemComp-UGZ: N-(2-((2'-chloro-3'-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-metho... -

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Basic information

EntryDatabase: PDB chemical components / ID: UGZ
NameName: N-(2-((2'-chloro-3'-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-methoxy-[1,1'-biphenyl]-4-yl)(methyl)amino)ethyl)methanesulfonamide
Synonyms: ~{N}-[2-[[4-[2-chloranyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxy-phenyl]methylamino]ethyl]methanesulfonamide

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Chemical information

Composition
Formula: C25H27ClN2O5S / Number of atoms: 61 / Formula weight: 503.01 / Formal charge: 0
Others

7nld

Type: non-polymer / PDB classification: HETAIN / Three letter code: UGZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NLD
History
Create componentFeb 23, 2021
Initial releaseAug 11, 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 3.385COc1cc(ccc1CNCCN[S](C)(=O)=O)c2cccc(c2Cl)c3ccc4OCCOc4c3
OpenEye OEToolkits 2.0.7COc1cc(ccc1CNCCNS(=O)(=O)C)c2cccc(c2Cl)c3ccc4c(c3)OCCO4

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1CNCCN[S](C)(=O)=O)c2cccc(c2Cl)c3ccc4OCCOc4c3
OpenEye OEToolkits 2.0.7COc1cc(ccc1CNCCNS(=O)(=O)C)c2cccc(c2Cl)c3ccc4c(c3)OCCO4

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InChI

InChI 1.03InChI=1S/C25H27ClN2O5S/c1-31-23-14-17(6-7-19(23)16-27-10-11-28-34(2,29)30)20-4-3-5-21(25(20)26)18-8-9-22-24(15-18)33-13-12-32-22/h3-9,14-15,27-28H,10-13,16H2,1-2H3

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InChIKey

InChI 1.03XIYNVYMSOIQZSL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7nld:
Structure of human Programmed cell death 1 ligand 1 (PD-L1) with low molecular mass inhibitor

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