SEQ2FUN

BioLiP

PDB CCD ID: A3C
Number of entries in BioLiP: 3
Chemical formula: C19 H37 N O7 P2
InChI: InChI=1S/C19H37NO7P2/c1-15-7-8-17-18(2,3)10-6-11-19(17,4)16(15)9-12-20(5)13-14-26-29(24,25)27-28(21,22)23/h16-17H,1,6-14H2,2-5H3,(H,24,25)(H2,21,22,23)/t16-,17-,19+/m0/s1
InChIKey: ZYKKZQANNLZNRN-JENIJYKNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN(CCO[P](O)(=O)O[P](O)(O)=O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C
CACTVS 3.370CN(CCO[P](O)(=O)O[P](O)(O)=O)CC[CH]1C(=C)CC[CH]2C(C)(C)CCC[C]12C
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCCN(C)CCC1C(=C)\CCC2C(CCCC12C)(C)C
OpenEye OEToolkits 1.7.0CC1(CCCC2(C1CCC(=C)C2CCN(C)CCOP(=O)(O)OP(=O)(O)O)C)C
OpenEye OEToolkits 1.7.0C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC[N@@](C)CCO[P@](=O)(O)OP(=O)(O)O)(C)C
Name:2-(methyl{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}amino)ethyl trihydrogen diphosphate;
13-aza-13,14-dihydrocopalyl diphosphate
ZINC: ZINC000058661288
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).