SEQ2FUN

BioLiP

PDB CCD ID: A1B32
Number of entries in BioLiP: 18
Chemical formula: C33 H39 N O9
InChI: InChI=1S/C33H39NO9/c1-31-11-10-24(42-29(38)18-8-9-18)32(2,16-40-28(37)17-6-7-17)22(31)14-23(35)33(3)27(31)26(36)25-21(43-33)13-20(41-30(25)39)19-5-4-12-34-15-19/h4-5,12-13,15,17-18,22-24,26-27,35-36H,6-11,14,16H2,1-3H3/t22-,23-,24-,26-,27+,31-,32-,33+/m0/s1
InChIKey: LRZWFURXIMFONG-DMXQBELCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0C[C@]12CC[C@@H]([C@@]([C@H]1C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)c5cccnc5)O)C)O)(C)COC(=O)C6CC6)OC(=O)C7CC7
CACTVS 3.385C[C]12CC[CH](OC(=O)C3CC3)[C](C)(COC(=O)C4CC4)[CH]1C[CH](O)[C]5(C)OC6=C([CH](O)[CH]25)C(=O)OC(=C6)c7cccnc7
CACTVS 3.385C[C@]12CC[C@H](OC(=O)C3CC3)[C@@](C)(COC(=O)C4CC4)[C@H]1C[C@H](O)[C@@]5(C)OC6=C([C@H](O)[C@H]25)C(=O)OC(=C6)c7cccnc7
ACDLabs 14.52O=C1OC(=CC=2OC3(C)C(O)CC4C(C)(COC(=O)C5CC5)C(CCC4(C)C3C(O)C=21)OC(=O)C1CC1)c1cccnc1
OpenEye OEToolkits 3.1.0.0CC12CCC(C(C1CC(C3(C2C(C4=C(O3)C=C(OC4=O)c5cccnc5)O)C)O)(C)COC(=O)C6CC6)OC(=O)C7CC7
Name:Afidopyropen
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).