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BioLiP Library

PDB CCD ID: 9AX
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)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t16-,18+,20+/m0/s1
InChIKey: BPSHPRCHMGHBGC-AHKHSGQUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@H]1CC=C2[C@H]([C@]1(C)CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)CCCC2(C)C
CACTVS 3.385C[CH]1CC=C2[CH](CCCC2(C)C)[C]1(C)CCC(C)=CCO[P](O)(=O)O[P](O)(O)=O
ACDLabs 12.01O=P(O)(OP(=O)(O)O)OC[C@H]=C(CCC2(C)C(CC=C1C(C)(C)CCCC12)C)C
OpenEye OEToolkits 2.0.6CC1CC=C2C(C1(C)CCC(=CCOP(=O)(O)OP(=O)(O)O)C)CCCC2(C)C
CACTVS 3.385C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CCC(/C)=C/CO[P](O)(=O)O[P](O)(O)=O
Name:(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate
ZINC: ZINC000059207342
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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