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- ChemComp-Q9M: 2-phenyl-N-{5-[(1-{5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q9M
NameName: 2-phenyl-N-{5-[(1-{5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}azetidin-3-yl)oxy]-1,3,4-thiadiazol-2-yl}acetamide

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Chemical information

Composition
Formula: C23H21N7O3S2 / Number of atoms: 56 / Formula weight: 507.588 / Formal charge: 0
Others

6ul9

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q9M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UL9
History
Create componentOct 8, 2019
Initial releaseOct 14, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01C3(CN(c2sc(NC(Cc1ccccc1)=O)nn2)C3)Oc5nnc(NC(=O)Cc4ccccc4)s5
CACTVS 3.385O=C(Cc1ccccc1)Nc2sc(OC3CN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CC(C3)Oc4nnc(s4)NC(=O)Cc5ccccc5

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SMILES CANONICAL

CACTVS 3.385O=C(Cc1ccccc1)Nc2sc(OC3CN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CC(C3)Oc4nnc(s4)NC(=O)Cc5ccccc5

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InChI

InChI 1.03InChI=1S/C23H21N7O3S2/c31-18(11-15-7-3-1-4-8-15)24-20-26-28-22(34-20)30-13-17(14-30)33-23-29-27-21(35-23)25-19(32)12-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,24,26,31)(H,25,27,32)

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InChIKey

InChI 1.03GBCGCMNKHTXFKN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-phenyl-N-{5-[(1-{5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}azetidin-3-yl)oxy]-1,3,4-thiadiazol-2-yl}acetamide
OpenEye OEToolkits 2.0.72-phenyl-~{N}-[5-[3-[[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]oxy]azetidin-1-yl]-1,3,4-thiadiazol-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-6ul9:
Crystal structure of human GAC in complex with inhibitor UPGL00023

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