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- ChemComp-IN8: [2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-PHENYL-ETHYL]-C... -

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Basic information

EntryDatabase: PDB chemical components / ID: IN8
NameName: [2-(5-mercapto-[1,3,4]thiadiazol-2-ylcarbamoyl)-1-phenyl-ethyl]-carbamic acid benzyl ester
Synonyms: PNU-141803

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Chemical information

Composition
Formula: C19H18N4O3S2 / Number of atoms: 46 / Formula weight: 414.501 / Formal charge: 0
Others

2usn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IN8 / Model coordinates PDB-ID: 2USN
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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)CC(c2ccccc2)NC(=O)OCc3ccccc3
CACTVS 3.341Sc1sc(NC(=O)C[CH](NC(=O)OCc2ccccc2)c3ccccc3)nn1
OpenEye OEToolkits 1.5.0c1ccc(cc1)COC(=O)NC(CC(=O)Nc2nnc(s2)S)c3ccccc3

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SMILES CANONICAL

CACTVS 3.341Sc1sc(NC(=O)C[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)nn1
OpenEye OEToolkits 1.5.0c1ccc(cc1)COC(=O)N[C@H](CC(=O)Nc2nnc(s2)S)c3ccccc3

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InChI

InChI 1.03InChI=1S/C19H18N4O3S2/c24-16(21-17-22-23-19(27)28-17)11-15(14-9-5-2-6-10-14)20-18(25)26-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,20,25)(H,23,27)(H,21,22,24)/t15-/m1/s1

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InChIKey

InChI 1.03AWAKNMKLVLWIIQ-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04benzyl {(1R)-3-oxo-1-phenyl-3-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl}carbamate
OpenEye OEToolkits 1.5.0phenylmethyl N-[(1R)-3-oxo-1-phenyl-3-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl]carbamate

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PDB entries

Showing all 1 items

PDB-2usn:
CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST STROMELYSIN-1 INHIBITED WITH THIADIAZOLE INHIBITOR PNU-141803

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