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BioLiP

PDB CCD ID: P1S
Number of entries in BioLiP: 1
Chemical formula: C17 H14 O6
InChI: InChI=1S/C17H14O6/c18-6-9-1-2-10-12(3-9)20-7-17(19)11-4-14-15(22-8-21-14)5-13(11)23-16(10)17/h1-5,16,18-19H,6-8H2/t16-,17+/m1/s1
InChIKey: JIYYREVJSFXTSG-SJORKVTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OCc1ccc2[CH]3Oc4cc5OCOc5cc4[C]3(O)COc2c1
ACDLabs 10.04O3c2cc1OCOc1cc2C4(O)C3c5ccc(cc5OC4)CO
OpenEye OEToolkits 1.5.0c1cc2c(cc1CO)OC[C@]3([C@@H]2Oc4c3cc5c(c4)OCO5)O
OpenEye OEToolkits 1.5.0c1cc2c(cc1CO)OCC3(C2Oc4c3cc5c(c4)OCO5)O
CACTVS 3.341OCc1ccc2[C@H]3Oc4cc5OCOc5cc4[C@@]3(O)COc2c1
Name:(6AR,12AR)-3-(HYDROXYMETHYL)-6H-[1,3]DIOXOLO[5,6][1]BENZOFURO[3,2-C]CHROMEN-6A(12AH)-OL;
PISATIN
ZINC: ZINC000016051733
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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