SEQ2FUN

BioLiP

PDB CCD ID: 90R
Number of entries in BioLiP: 2
Chemical formula: C11 H8 O3
InChI: InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3
InChIKey: VCMMXZQDRFWYSE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2c1c(cccc1O)C(C(C)=C2)=O
OpenEye OEToolkits 2.0.6CC1=CC(=O)c2c(cccc2O)C1=O
CACTVS 3.385CC1=CC(=O)c2c(O)cccc2C1=O
Name:5-hydroxy-2-methylnaphthalene-1,4-dione;
plumbagin
ChEMBL: CHEMBL295316
DrugBank: DB17048
ZINC: ZINC000000058187
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).