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BioLiP

PDB CCD ID: 4HG
Number of entries in BioLiP: 2
Chemical formula: C12 H9 I N2 O4
InChI: InChI=1S/C12H9IN2O4/c13-8-3-1-2-6-7(8)4-14-10(11(6)18)12(19)15-5-9(16)17/h1-4,18H,5H2,(H,15,19)(H,16,17)
InChIKey: FUMNLXHPILGSLC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)CNC(=O)c1ncc2c(I)cccc2c1O
ACDLabs 10.04O=C(O)CNC(=O)c2ncc1c(I)cccc1c2O
OpenEye OEToolkits 1.5.0c1cc2c(cnc(c2O)C(=O)NCC(=O)O)c(c1)I
Name:N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE
ChEMBL: CHEMBL509064
DrugBank: DB07112
ZINC: ZINC000024800213
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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