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BioLiP

PDB CCD ID: AT5
Number of entries in BioLiP: 12
Chemical formula: C15 H21 Cl2 N O5
InChI: InChI=1S/C15H21Cl2NO5/c1-7(9(17)6-16)5-8(2)11(19)10-12(20)13(22-3)15(23-4)18-14(10)21/h7-9H,5-6H2,1-4H3,(H2,18,20,21)/t7-,8-,9-/m0/s1
InChIKey: OVULNOOPECCZRG-CIUDSAMLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC1=C(OC)C(=C(C(=O)N1)C(=O)[C@@H](C)C[C@H](C)[C@@H](Cl)CCl)O
ACDLabs 10.04O=C(C1=C(O)C(OC)=C(OC)NC1=O)C(C)CC(C)C(Cl)CCl
OpenEye OEToolkits 1.5.0CC(CC(C)C(=O)C1=C(C(=C(NC1=O)OC)OC)O)C(CCl)Cl
OpenEye OEToolkits 1.5.0C[C@@H](C[C@H](C)C(=O)C1=C(C(=C(NC1=O)OC)OC)O)[C@H](CCl)Cl
CACTVS 3.341COC1=C(OC)C(=C(C(=O)N1)C(=O)[CH](C)C[CH](C)[CH](Cl)CCl)O
Name:3-[(2S,4S,5R)-5,6-DICHLORO-2,4-DIMETHYL-1-OXOHEXYL]-4-HYDROXY-5,6-DIMETHOXY-2(1H)-PYRIDINONE;
ATPENIN A5;
AA5
ChEMBL: CHEMBL1081615
DrugBank: DB04631
ZINC: ZINC000014262625
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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