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BioLiP

PDB CCD ID: 8MO
Number of entries in BioLiP: 4
Chemical formula: C12 H8 O4
InChI: InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
InChIKey: QXKHYNVANLEOEG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C3Oc2c(OC)c1occc1cc2C=C3
CACTVS 3.341COc1c2occc2cc3C=CC(=O)Oc13
OpenEye OEToolkits 1.5.0COc1c2c(cco2)cc3c1OC(=O)C=C3
Name:METHOXSALEN;
9-METHOXY-7H-FURO[3,2-G][1]BENZOPYRAN-7-ONE
ChEMBL: CHEMBL416
DrugBank: DB00553
ZINC: ZINC000002548959
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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