SEQ2FUN

BioLiP

PDB CCD ID: NV4
Number of entries in BioLiP: 4
Chemical formula: C24 H23 N3 O7 S
InChI: InChI=1S/C24H23N3O7S/c1-29-17-4-11(5-18(30-2)21(17)31-3)19-12-6-15-16(34-10-33-15)7-13(12)22(35-24-25-9-26-27-24)14-8-32-23(28)20(14)19/h4-7,9,14,19-20,22H,8,10H2,1-3H3,(H,25,26,27)/t14-,19-,20+,22+/m1/s1
InChIKey: WBKYKDGMCNMECE-QXHRYPSCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4COc1cc(cc(c1OC)OC)C2c3cc4c(cc3C(C5C2C(=O)OC5)Sc6[nH]cnn6)OCO4
ACDLabs 12.01c25c(C(C1C(COC1=O)C2Sc3ncnn3)c4cc(c(c(c4)OC)OC)OC)cc6c(c5)OCO6
OpenEye OEToolkits 2.0.4COc1cc(cc(c1OC)OC)[C@@H]2c3cc4c(cc3[C@@H]([C@H]5[C@@H]2C(=O)OC5)Sc6[nH]cnn6)OCO4
CACTVS 3.385COc1cc(cc(OC)c1OC)[CH]2[CH]3[CH](COC3=O)[CH](Sc4[nH]cnn4)c5cc6OCOc6cc25
CACTVS 3.385COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@@H](COC3=O)[C@@H](Sc4[nH]cnn4)c5cc6OCOc6cc25
Name:(5R,5aR,8aS,9R)-9-[(4H-1,2,4-triazol-3-yl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-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).