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BioLiP

PDB CCD ID: A1INY
Number of entries in BioLiP: 2
Chemical formula: C32 H46 N4 O6
InChI: InChI=1S/C32H46N4O6/c1-21-16-25-19-35(34-33-25)15-13-22(2)42-28-18-24(17-27(39-3)30(28)40-4)29(23-10-6-5-7-11-23)31(37)36-14-9-8-12-26(36)32(38)41-20-21/h17-19,21-23,26,29H,5-16,20H2,1-4H3/t21-,22-,26-,29-/m0/s1
InChIKey: ZJVUAEGRGHMXLM-FQFDVSBWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CCn2cc(nn2)CC(COC(=O)C3CCCCN3C(=O)C(c4cc(c(c(c4)OC)OC)O1)C5CCCCC5)C
CACTVS 3.385COc1cc2cc(O[CH](C)CCn3cc(C[CH](C)COC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC
CACTVS 3.385COc1cc2cc(O[C@@H](C)CCn3cc(C[C@H](C)COC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC
OpenEye OEToolkits 2.0.7C[C@H]1CCn2cc(nn2)C[C@@H](COC(=O)[C@@H]3CCCCN3C(=O)[C@H](c4cc(c(c(c4)OC)OC)O1)C5CCCCC5)C
Name:3-cyclohexyl-17,18-dimethoxy-13-methyl-17-methylol-15,19-dioxa-1,17lambda5-diphospha-1,11lambda5-distannapentacyclo[15.3.1.04,9.011,13.013,19]heneicosane-2,10-quinone
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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