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BioLiP

PDB CCD ID: 9SZ
Number of entries in BioLiP: 9
Chemical formula: C42 H32 O8 P2
InChI: InChI=1S/C42H32O8P2/c43-51(44,45)49-41-37-33-15-34(30-12-26-22-9-21(25(26)11-29(30)33)17-5-1-2-6-18(17)22)38(37)42(50-52(46,47)48)40-36-16-35(39(40)41)31-13-27-23-10-24(28(27)14-32(31)36)20-8-4-3-7-19(20)23/h1-8,11-14,21-24,33-36H,9-10,15-16H2,(H2,43,44,45)(H2,46,47,48)/t21-,22+,23+,24-,33-,34+,35+,36-
InChIKey: BZESKQAEKFQSPD-FCODNRGNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C3CC2c4c3cc5c(c4)C6CC5c7c6c(c8c(c7OP(=O)(O)O)C9CC8c1c9cc2c(c1)C1CC2c2c1cccc2)OP(=O)(O)O
CACTVS 3.385O[P](O)(=O)Oc1c2[CH]3C[CH](c4cc5[CH]6C[CH](c7ccccc67)c5cc34)c2c(O[P](O)(O)=O)c8[CH]9C[CH](c%10cc%11[CH]%12C[CH](c%13ccccc%12%13)c%11cc9%10)c18
CACTVS 3.385O[P](O)(=O)Oc1c2[C@@H]3C[C@@H](c4cc5[C@H]6C[C@H](c7ccccc67)c5cc34)c2c(O[P](O)(O)=O)c8[C@@H]9C[C@@H](c%10cc%11[C@H]%12C[C@H](c%13ccccc%12%13)c%11cc9%10)c18
OpenEye OEToolkits 2.0.6c1ccc2c(c1)[C@H]3C[C@@H]2c4c3cc5c(c4)[C@@H]6C[C@H]5c7c6c(c8c(c7OP(=O)(O)O)[C@H]9C[C@@H]8c1c9cc2c(c1)[C@@H]1C[C@H]2c2c1cccc2)OP(=O)(O)O
Name:(1R,5S,9S,16R,20R,24S,28S,35R)-3,22-Bis(dihydroxyphosphoryloxy)tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2(23),3,6,8(17),10,12,14,18,21,25,27(36),29,31,33,37-pentadecaene
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).
  • 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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