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- ChemComp-47D: {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDRO... -

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Basic information

EntryDatabase: PDB chemical components / ID: 47D
NameName: {3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}acetic acid

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Chemical information

Composition
Formula: C14H10ClN3O4S / Number of atoms: 33 / Formula weight: 351.765 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 47D / Ideal coordinates details: OpenEye OEToolkits
History
Create componentApr 16, 2007
Modify descriptorJun 4, 2011
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=C1C=CN(C(=O)N1Cc2nc3cc(Cl)ccc3s2)CC(=O)O
CACTVS 3.341OC(=O)CN1C=CC(=O)N(Cc2sc3ccc(Cl)cc3n2)C1=O
OpenEye OEToolkits 1.5.0c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)CN1C=CC(=O)N(Cc2sc3ccc(Cl)cc3n2)C1=O
OpenEye OEToolkits 1.5.0c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O

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InChI

InChI 1.03InChI=1S/C14H10ClN3O4S/c15-8-1-2-10-9(5-8)16-11(23-10)6-18-12(19)3-4-17(14(18)22)7-13(20)21/h1-5H,6-7H2,(H,20,21)

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InChIKey

InChI 1.03RQWICELTTDJODO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}acetic acid
OpenEye OEToolkits 1.5.02-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxo-pyrimidin-1-yl]ethanoic acid

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PDB entries

Showing all 4 items

PDB-2pdg:
Human aldose reductase with uracil-type inhibitor at 1.42A.

PDB-2pdh:
Human aldose reductase mutant L300P complexed with uracil-type inhibitor at 1.45 A.

PDB-2pdn:
Human aldose reductase mutant S302R complexed with uracil-type inhibitor.

PDB-2pdq:
Human aldose reductase mutant C303D complexed with uracil-type inhibitor.

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