SEQ2FUN

BioLiP

PDB CCD ID: AB0
Number of entries in BioLiP: 2
Chemical formula: C16 H24 O8
InChI: InChI=1S/C16H24O8/c1-20-8-22-10-6-12-16(24-11(10)7-13(17)18)14(19)15-9(23-12)4-2-3-5-21-15/h2-3,9-12,14-16,19H,4-8H2,1H3,(H,17,18)/t9-,10-,11+,12+,14+,15-,16+/m0/s1
InChIKey: BUTGPEQQPCQQSZ-RQHZCWAZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COCO[C@H]1C[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)CC=CCO3)O)O[C@@H]1CC(=O)O
ACDLabs 10.04O=C(O)CC2OC1C(O)C3OCC=CCC3OC1CC2OCOC
CACTVS 3.341COCO[C@H]1C[C@H]2O[C@H]3CC=CCO[C@@H]3[C@@H](O)[C@@H]2O[C@@H]1CC(O)=O
OpenEye OEToolkits 1.5.0COCOC1CC2C(C(C3C(O2)CC=CCO3)O)OC1CC(=O)O
CACTVS 3.341COCO[CH]1C[CH]2O[CH]3CC=CCO[CH]3[CH](O)[CH]2O[CH]1CC(O)=O
Name:3,7:6,10:9,14-TRIANHYDRO-2,5,11,12,13-PENTADEOXY-4-O-(METHOXYMETHYL)-L-ARABINO-L-ALLO-TETRADEC-12-ENONIC ACID;
CIGUATOXIN ABC RING FRAGMENT
ZINC: ZINC000058650504
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).