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- ChemComp-3PU: 5-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazolidin-4-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3PU
NameName: 5-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide

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Chemical information

Composition
Formula: C16H11ClN4O4S / Number of atoms: 37 / Formula weight: 390.801 / Formal charge: 0
Others

4wke

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3PU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WKE
History
Create componentOct 2, 2014
Initial releaseDec 10, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01Clc1cc2cc(oc2cc1)C(=O)NCC3(NC(=O)NC3=O)c4nccs4
CACTVS 3.385Clc1ccc2oc(cc2c1)C(=O)NC[C]3(NC(=O)NC3=O)c4sccn4
OpenEye OEToolkits 1.9.2c1cc2c(cc1Cl)cc(o2)C(=O)NCC3(C(=O)NC(=O)N3)c4nccs4

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SMILES CANONICAL

CACTVS 3.385Clc1ccc2oc(cc2c1)C(=O)NC[C@]3(NC(=O)NC3=O)c4sccn4
OpenEye OEToolkits 1.9.2c1cc2c(cc1Cl)cc(o2)C(=O)NC[C@@]3(C(=O)NC(=O)N3)c4nccs4

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InChI

InChI 1.03InChI=1S/C16H11ClN4O4S/c17-9-1-2-10-8(5-9)6-11(25-10)12(22)19-7-16(14-18-3-4-26-14)13(23)20-15(24)21-16/h1-6H,7H2,(H,19,22)(H2,20,21,23,24)/t16-/m1/s1

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InChIKey

InChI 1.03LBVBVIKJOWWVJX-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide
OpenEye OEToolkits 1.9.2N-[[(4R)-2,5-bis(oxidanylidene)-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl]-5-chloranyl-1-benzofuran-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4wke:
Crystal structure of human ADAMTS-4 in complex with inhibitor 5-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide (compound 10)

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