SEQ2FUN

BioLiP

PDB CCD ID: HOM
Number of entries in BioLiP: 0
Chemical formula: C12 H12 O4
InChI: InChI=1S/C12H12O4/c1-7-9-3-2-8(14)6-11(9)16-12(15)10(7)4-5-13/h2-3,6,13-14H,4-5H2,1H3
InChIKey: VCGFYFKJZGIZMX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(C(=O)Oc2c1ccc(c2)O)CCO
CACTVS 3.341CC1=C(CCO)C(=O)Oc2cc(O)ccc12
ACDLabs 10.04O=C2Oc1cc(O)ccc1C(=C2CCO)C
Name:7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN
ChEMBL: CHEMBL251935
DrugBank: DB07908
ZINC: ZINC000000332199
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).