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- ChemComp-69V: 2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 69V
NameName: 2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide

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Chemical information

Composition
Formula: C25H25N7O3S2 / Number of atoms: 62 / Formula weight: 535.641 / Formal charge: 0
Others

5i94

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 69V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5I94
History
Create componentFeb 22, 2016
Initial releaseMay 11, 2016
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01N(c4nnc(OC1CCN(CC1)c3nnc(NC(=O)Cc2ccccc2)s3)s4)C(Cc5ccccc5)=O
CACTVS 3.385O=C(Cc1ccccc1)Nc2sc(OC3CCN(CC3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
OpenEye OEToolkits 2.0.4c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CCC(CC3)Oc4nnc(s4)NC(=O)Cc5ccccc5

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SMILES CANONICAL

CACTVS 3.385O=C(Cc1ccccc1)Nc2sc(OC3CCN(CC3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
OpenEye OEToolkits 2.0.4c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CCC(CC3)Oc4nnc(s4)NC(=O)Cc5ccccc5

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InChI

InChI 1.03InChI=1S/C25H25N7O3S2/c33-20(15-17-7-3-1-4-8-17)26-22-28-30-24(36-22)32-13-11-19(12-14-32)35-25-31-29-23(37-25)27-21(34)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,26,28,33)(H,27,29,34)

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InChIKey

InChI 1.03BAGWZESOKRULGY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
OpenEye OEToolkits 2.0.42-phenyl-~{N}-[5-[4-[[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]oxy]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-5i94:
Crystal structure of human glutaminase C in complex with the inhibitor UPGL-00019

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