SEQ2FUN

BioLiP

PDB CCD ID: A1BD6
Number of entries in BioLiP: 2
Chemical formula: C28 H46 O9
InChI: InChI=1S/C28H46O9/c1-18(16-14-12-10-8-6-5-7-9-11-13-15-17-28(2,3)4)19(29)20(30)21(31)22(32)23(33)26-24(34)25(35)27(36)37-26/h7-14,18-26,29-35H,5-6,15-17H2,1-4H3/b9-7+,10-8+,13-11-,14-12+/t18-,19-,20+,21+,22-,23-,24-,25-,26+/m1/s1
InChIKey: YHNIVBVCOOBXOO-SUEHOWAPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(CC=CC=CCCC=CC=CCCC(C)(C)C)C(C(C(C(C(C1C(C(C(=O)O1)O)O)O)O)O)O)O
CACTVS 3.385C[C@H](C/C=C/C=C/CC\C=C\C=C/CCC(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O
ACDLabs 14.52OC1C(=O)OC(C(O)C(O)C(O)C(O)C(O)C(C)C\C=C\C=C\CC\C=C\C=C/CCC(C)(C)C)C1O
OpenEye OEToolkits 3.1.0.0C[C@H](C/C=C/C=C/CC/C=C/C=C\CCC(C)(C)C)[C@H]([C@@H]([C@@H]([C@H]([C@H]([C@H]1[C@@H]([C@H](C(=O)O1)O)O)O)O)O)O)O
CACTVS 3.385C[CH](CC=CC=CCCC=CC=CCCC(C)(C)C)[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)[CH]1OC(=O)[CH](O)[CH]1O
Name:(3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,8E,10E,14E,16Z)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraen-1-yl]oxolan-2-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).