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BioLiP

PDB CCD ID: HMK
Number of entries in BioLiP: 1
Chemical formula: C16 H12 O6
InChI: InChI=1S/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2/t15-,16+/m1/s1
InChIKey: GLMPLZUBQDAZEN-CVEARBPZSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O3c2cc1OCOc1cc2C4(O)C3c5ccc(O)cc5OC4
OpenEye OEToolkits 1.5.0c1cc2c(cc1O)OCC3(C2Oc4c3cc5c(c4)OCO5)O
OpenEye OEToolkits 1.5.0c1cc2c(cc1O)OC[C@]3([C@@H]2Oc4c3cc5c(c4)OCO5)O
CACTVS 3.341Oc1ccc2[CH]3Oc4cc5OCOc5cc4[C]3(O)COc2c1
CACTVS 3.341Oc1ccc2[C@H]3Oc4cc5OCOc5cc4[C@@]3(O)COc2c1
Name:(6AR,12AR)-6H-[1,3]DIOXOLO[5,6][1]BENZOFURO[3,2-C]CHROMENE-3,6A(12AH)-DIOL
ZINC: ZINC000013509134
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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