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- ChemComp-ATT: 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METHYL-3-PHENY... -

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Basic information

EntryDatabase: PDB chemical components / ID: ATT
NameName: 2-[3-(5-mercapto-[1,3,4]thiadiazol-2-yl)-ureido]-N-methyl-3-phenyl-propionamide

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Chemical information

Composition
Formula: C13H15N5O2S2 / Number of atoms: 37 / Formula weight: 337.421 / Formal charge: 0
Others

3usn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ATT / Model coordinates PDB-ID: 3USN
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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 10.04O=C(Nc1nnc(S)s1)NC(C(=O)NC)Cc2ccccc2
CACTVS 3.341CNC(=O)[CH](Cc1ccccc1)NC(=O)Nc2sc(S)nn2
OpenEye OEToolkits 1.5.0CNC(=O)C(Cc1ccccc1)NC(=O)Nc2nnc(s2)S

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SMILES CANONICAL

CACTVS 3.341CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc2sc(S)nn2
OpenEye OEToolkits 1.5.0CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc2nnc(s2)S

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InChI

InChI 1.03InChI=1S/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m0/s1

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InChIKey

InChI 1.03RKWXKADYTDWZIJ-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-methyl-Nalpha-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]-L-phenylalaninamide
OpenEye OEToolkits 1.5.0(2S)-N-methyl-3-phenyl-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoylamino]propanamide

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PDB entries

Showing all 1 items

PDB-3usn:
STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST STROMELYSIN-1 INHIBITED WITH THE THIADIAZOLE INHIBITOR IPNU-107859, NMR, 1 STRUCTURE

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