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BioLiP

PDB CCD ID: 3Y8
Number of entries in BioLiP: 1
Chemical formula: C45 H60 N4 O16
InChI: InChI=1S/C45H60N4O16/c1-21-38-24(9-12-32(54)55)43(4,20-37(64)65)45(6,49-38)40-26(16-35(60)61)41(2,14-13-33(56)57)29(47-40)17-27-22(7-10-30(50)51)25(15-34(58)59)44(5,48-27)18-28-23(8-11-31(52)53)42(3,19-36(62)63)39(21)46-28/h13-14,23-24,26,29,39-40,47,49H,7-12,15-20H2,1-6H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b14-13+,38-21-/t23-,24-,26+,29+,39-,40-,41-,42+,43+,44+,45+/m1/s1
InChIKey: DZSBRGWVIYKASI-BKOIVCMISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1=C2[C@H]([C@]([C@@](N2)([C@H]3[C@@H]([C@@]([C@@H](N3)CC4=N[C@@](CC5=NC1[C@@](C5CCC(=O)O)(C)CC(=O)O)(C(=C4CCC(=O)O)CC(=O)O)C)(C)C=CC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O
CACTVS 3.385CC1=C2N[C](C)([CH]3N[CH](CC4=N[C](C)(CC5=N[CH]1[C](C)(CC(O)=O)[CH]5CCC(O)=O)C(=C4CCC(O)=O)CC(O)=O)[C](C)(C=CC(O)=O)[CH]3CC(O)=O)[C](C)(CC(O)=O)[CH]2CCC(O)=O
OpenEye OEToolkits 1.9.2CC1=C2C(C(C(N2)(C3C(C(C(N3)CC4=NC(CC5=NC1C(C5CCC(=O)O)(C)CC(=O)O)(C(=C4CCC(=O)O)CC(=O)O)C)(C)C=CC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O
CACTVS 3.385C\C1=C/2N[C@@](C)([C@@H]3N[C@@H](CC4=N[C@@](C)(CC5=N[C@H]1[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)C(=C4CCC(O)=O)CC(O)=O)[C@](C)(/C=C/C(O)=O)[C@H]3CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]/2CCC(O)=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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