SEQ2FUN

BioLiP

PDB CCD ID: JPI
Number of entries in BioLiP: 9
Chemical formula: C40 H80 O3
InChI: InChI=1S/C40H80O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-39(7,8)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)37(41)29-38(42)40(36,9)10/h30-38,41-43H,11-29H2,1-10H3/t30-,31+,32-,33-,34-,35+,36+,37-,38-/m0/s1
InChIKey: HMWJPEUVPLHAER-VMKFVPKQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1[C@H](C([C@H](CC1O)O)(C)C)CC[C@@H](C)CCC[C@H](C)CCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O
CACTVS 3.385C[CH](CCCC[CH](C)CCC[CH](C)CC[CH]1[CH](C)[CH](O)C[CH](O)C1(C)C)CCC[CH](C)CCC[CH](C)CCCC(C)(C)O
OpenEye OEToolkits 2.0.7CC1C(CC(C(C1CCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)CCCC(C)(C)O)(C)C)O)O
CACTVS 3.385C[C@@H](CCCC[C@@H](C)CCC[C@H](C)CC[C@@H]1[C@@H](C)[C@@H](O)C[C@H](O)C1(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O
Name:(3~{S},5~{R},6~{R})-5-[(3~{S},7~{R},12~{S},16~{S},20~{S})-3,7,12,16,20,24-hexamethyl-24-oxidanyl-pentacosyl]-4,4,6-trimethyl-cyclohexane-1,3-diol
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).