SEQ2FUN

BioLiP

PDB CCD ID: WIW
Number of entries in BioLiP: 2
Chemical formula: C26 H24 N2 O7 S
InChI: InChI=1S/C26H24N2O7S/c1-30-19-7-13(8-20(31-2)23(19)32-3)21-14-9-17-18(35-12-34-17)10-15(14)24(16-11-33-25(29)22(16)21)36-26-27-5-4-6-28-26/h4-10,16,21-22,24H,11-12H2,1-3H3/t16-,21+,22-,24+/m0/s1
InChIKey: VJWQXPQIWVFAAY-JNTAVDMJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)C2c3cc4c(cc3C(C5C2C(=O)OC5)Sc6ncccn6)OCO4
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@H]2C(=O)OC5)Sc6ncccn6)OCO4
CACTVS 3.385COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](Sc4ncccn4)c5cc6OCOc6cc25
CACTVS 3.385COc1cc(cc(OC)c1OC)[CH]2[CH]3[CH](COC3=O)[CH](Sc4ncccn4)c5cc6OCOc6cc25
Name:(5~{S},5~{a}~{R},8~{a}~{R},9~{R})-5-pyrimidin-2-ylsulfanyl-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
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).