SEQ2FUN

BioLiP

PDB CCD ID: M9Q
Number of entries in BioLiP: 1
Chemical formula: C32 H46 O5
InChI: InChI=1S/C32H46O5/c1-5-37-30(36)14-16-32(17-18-32)29(35)13-8-21(2)26-11-12-27-23(7-6-15-31(26,27)4)9-10-24-19-25(33)20-28(34)22(24)3/h8-10,13-14,16,21,25-29,33-35H,3,5-7,11-12,15,17-20H2,1-2,4H3/b13-8+,16-14-,23-9+,24-10-/t21-,25-,26-,27+,28+,29-,31-/m1/s1
InChIKey: FUDAEUIGIJZUAY-MRFCKDSNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)C=CC1(CC1)C(C=CC(C)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C)O
OpenEye OEToolkits 2.0.7CCOC(=O)/C=C\C1(CC1)[C@@H](/C=C/[C@@H](C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C)O
CACTVS 3.385CCOC(=O)C=CC1(CC1)[CH](O)C=C[CH](C)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C
CACTVS 3.385CCOC(=O)\C=C/C1(CC1)[C@H](O)\C=C\[C@@H](C)[C@H]2CC[C@H]3/C(CCC[C@]23C)=C/C=C\4C[C@@H](O)C[C@H](O)C\4=C
Name:ethyl (~{Z})-3-[1-[(~{E},1~{R},4~{R})-4-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-1-oxidanyl-pent-2-enyl]cyclopropyl]prop-2-enoate
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).