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- ChemComp-EN3: (E)-15,22-Dioxa-4,11-diaza-5(2,5)-thiadiazola-10(3,6)-pyridazina-... -

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Basic information

EntryDatabase: PDB chemical components / ID: EN3
NameName: (E)-15,22-Dioxa-4,11-diaza-5(2,5)-thiadiazola-10(3,6)-pyridazina-1,14(1,3)-dibenzenacyclodocosaphan-18-ene-3,12-dione

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Chemical information

Composition
Formula: C32H34N6O4S / Number of atoms: 77 / Formula weight: 598.715 / Formal charge: 0
Others

6lox

Type: non-polymer / PDB classification: HETAIN / Three letter code: EN3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LOX
History
Create componentJan 16, 2020
Initial releaseJan 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385O=C1Cc2cccc(OCCC=CCCOc3cccc(CC(=O)Nc4ccc(CCCCc5sc(N1)nn5)nn4)c3)c2
OpenEye OEToolkits 2.0.7c1cc2cc(c1)OCCC=CCCOc3cccc(c3)CC(=O)Nc4nnc(s4)CCCCc5ccc(nn5)NC(=O)C2

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SMILES CANONICAL

CACTVS 3.385O=C1Cc2cccc(OCC/C=C/CCOc3cccc(CC(=O)Nc4ccc(CCCCc5sc(N1)nn5)nn4)c3)c2
OpenEye OEToolkits 2.0.7c1cc2cc(c1)OCC/C=C/CCOc3cccc(c3)CC(=O)Nc4nnc(s4)CCCCc5ccc(nn5)NC(=O)C2

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InChI

InChI 1.03InChI=1S/C32H34N6O4S/c39-29-21-23-9-7-12-26(19-23)41-17-5-1-2-6-18-42-27-13-8-10-24(20-27)22-30(40)34-32-38-37-31(43-32)14-4-3-11-25-15-16-28(33-29)36-35-25/h1-2,7-10,12-13,15-16,19-20H,3-6,11,14,17-18,21-22H2,(H,33,36,39)(H,34,38,40)/b2-1+

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InChIKey

InChI 1.03IFQQSJCIINHYQE-OWOJBTEDSA-N

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PDB entries

Showing all 1 items

PDB-6lox:
Crystal Structure of human glutaminase with macrocyclic inhibitor

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