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BioLiP

PDB CCD ID: M38
Number of entries in BioLiP: 1
Chemical formula: C20 H15 N O4
InChI: InChI=1S/C20H15NO4/c22-16(23)10-5-11-21-18-13-7-2-3-8-14(13)19(24)17(18)12-6-1-4-9-15(12)20(21)25/h1-4,6-9H,5,10-11H2,(H,22,23)
InChIKey: AHIJTWCJGCWHMT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C3=C(c4ccccc4C3=O)N(C2=O)CCCC(=O)O
CACTVS 3.341OC(=O)CCCN1C(=O)c2ccccc2C3=C1c4ccccc4C3=O
ACDLabs 10.04O=C1c4c(C2=C1c3c(C(=O)N2CCCC(=O)O)cccc3)cccc4
Name:4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE
ChEMBL: CHEMBL343336
DrugBank: DB08159
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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