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BioLiP

PDB CCD ID: 9UB
Number of entries in BioLiP: 4
Chemical formula: C29 H51 N O11 P2
InChI: InChI=1S/C29H51NO11P2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-39-43(37,38)41-42(35,36)19-26-27(30-24(6)32)29(34)28(33)25(18-31)40-26/h10,12,14,16,25-29,31,33-34H,7-9,11,13,15,17-19H2,1-6H3,(H,30,32)(H,35,36)(H,37,38)/b21-12-,22-14-,23-16-/t25-,26-,27+,28-,29-/m1/s1
InChIKey: ZBWKCDFMHFZRQG-MJTKDKBSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)=CCCC(\C)=C/CCC(\C)=C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O)C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
OpenEye OEToolkits 2.0.6CC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(CC1C(C(C(C(O1)CO)O)O)NC(=O)C)O)C)C)C)C
OpenEye OEToolkits 2.0.6CC(=CCC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(C[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)/C)/C)/C)C
CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(=O)C[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O
Name:
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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