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- ChemComp-XY0: {7-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-8-oxo-7,8-dihydropyra... -

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Basic information

EntryDatabase: PDB chemical components / ID: XY0
NameName: {7-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-8-oxo-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl}acetic acid

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Chemical information

Composition
Formula: C16H10ClN5O3S / Number of atoms: 36 / Formula weight: 387.8 / Formal charge: 0
Others

8fh7

Type: non-polymer / PDB classification: HETAIN / Three letter code: XY0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FH7
History
Create componentDec 14, 2022
Initial releaseDec 20, 2023
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=C(O)CC1=NN(Cc2nc3cc(Cl)ccc3s2)C(=O)c2nccnc21
CACTVS 3.385OC(=O)CC1=NN(Cc2sc3ccc(Cl)cc3n2)C(=O)c4nccnc14
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)nc(s2)CN3C(=O)c4c(nccn4)C(=N3)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CC1=NN(Cc2sc3ccc(Cl)cc3n2)C(=O)c4nccnc14
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)nc(s2)CN3C(=O)c4c(nccn4)C(=N3)CC(=O)O

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InChI

InChI 1.06InChI=1S/C16H10ClN5O3S/c17-8-1-2-11-9(5-8)20-12(26-11)7-22-16(25)15-14(18-3-4-19-15)10(21-22)6-13(23)24/h1-5H,6-7H2,(H,23,24)

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InChIKey

InChI 1.06ROMXMTZHPGECLR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{7-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-8-oxo-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl}acetic acid
OpenEye OEToolkits 2.0.72-[6-[(5-chloranyl-1,3-benzothiazol-2-yl)methyl]-5-oxidanylidene-pyrazino[2,3-d]pyridazin-8-yl]ethanoic acid

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PDB entries

Showing all 2 items

PDB-8fh7:
Crystal Structure Of Aldose Reductase (AKR1B1) Complexed With NADP+ And AT-003

PDB-8fh8:
Crystal Structure Of Aldose Reductase (AKR1B1) Complexed With NADP+ And AT-003 Soaked In Hydrogen Peroxide

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