SEQ2FUN

BioLiP

PDB CCD ID: ECP
Number of entries in BioLiP: 2
Chemical formula: C20 H36 O7 P2
InChI: InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m1/s1
InChIKey: JCAIWDXKLCEQEO-PGHZQYBFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/CO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.6CC(=CCOP(=O)(O)OP(=O)(O)O)CCC1C(=C)CCC2C1(CCCC2(C)C)C
CACTVS 3.370CC(CC[CH]1C(=C)CC[CH]2C(C)(C)CCC[C]12C)=CCO[P](O)(=O)O[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OC/C=C(\C)CCC1C(=C)\CCC2C(CCCC12C)(C)C
OpenEye OEToolkits 1.7.6C/C(=C\COP(=O)(O)OP(=O)(O)O)/CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCCC2(C)C)C
Name:(2E)-3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate
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).