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BioLiP

PDB CCD ID: ALR
Number of entries in BioLiP: 2
Chemical formula: C14 H9 N O4
InChI: InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
InChIKey: GCUCIFQCGJIRNT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23
OpenEye OEToolkits 1.5.0c1cc2cccc3c2c(c1)C(=O)N(C3=O)CC(=O)O
ACDLabs 10.04O=C2c1c3c(ccc1)cccc3C(=O)N2CC(=O)O
Name:ALRESTATIN
ChEMBL: CHEMBL63055
DrugBank: DB02020
ZINC: ZINC000003871501
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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