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BioLiP

PDB CCD ID: BRZ
Number of entries in BioLiP: 1
Chemical formula: C19 H22 O4
InChI: InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3/t16-/m0/s1
InChIKey: JCDLLLXYAICSQV-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C=C)C1=Cc2cc3c(cc2OC1=O)OC(C3)C(C)(C)O
ACDLabs 10.04O=C3Oc2cc1OC(Cc1cc2C=C3C(\C=C)(C)C)C(O)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C=C)C1=Cc2cc3c(cc2OC1=O)O[C@@H](C3)C(C)(C)O
CACTVS 3.341CC(C)(O)[CH]1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C
CACTVS 3.341CC(C)(O)[C@@H]1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C
Name:6-(1,1-DIMETHYLALLYL)-2-(1-HYDROXY-1-METHYLETHYL)-2,3-DIHYDRO-7H-FURO[3,2-G]CHROMEN-7-ONE
ChEMBL: CHEMBL1231470
DrugBank: DB02205
ZINC: ZINC000000898293
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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