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BioLiP

PDB CCD ID: 0UK
Number of entries in BioLiP: 1
Chemical formula: C45 H62 N4 O14
InChI: InChI=1S/C45H62N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,21,23-26,36,40,47H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b28-18-,39-22-/t21-,23-,24+,25-,26+,36-,40-,42-,43+,44+,45+/m1/s1
InChIKey: YHLYHOGUCOLFRO-ZWMNGWNLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H]1[C@@H]2[C@@H](C(/C(=C/C3=N/C(=C(\C4=N[C@@]([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)([C@@]([C@@H]4CCC(=O)O)(C)CC(=O)O)C)/C)/[C@@]([C@@H]3CCC(=O)O)(C)CC(=O)O)/N2)(C)C)CCC(=O)O
OpenEye OEToolkits 1.7.6CC1C2C(C(C(=CC3=NC(=C(C4=NC(C5C(C(C1=N5)(C)CCC(=O)O)CC(=O)O)(C(C4CCC(=O)O)(C)CC(=O)O)C)C)C(C3CCC(=O)O)(C)CC(=O)O)N2)(C)C)CCC(=O)O
CACTVS 3.370C[C@@H]1[C@H]2NC(=C\C3=NC(=C(C)/C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=O)[C@H]5CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)\[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O)/C(C)(C)[C@H]2CCC(O)=O
CACTVS 3.370C[CH]1[CH]2NC(=CC3=NC(=C(C)C4=N[C](C)([CH]5N=C1[C](C)(CCC(O)=O)[CH]5CC(O)=O)[C](C)(CC(O)=O)[CH]4CCC(O)=O)[C](C)(CC(O)=O)[CH]3CCC(O)=O)C(C)(C)[CH]2CCC(O)=O
Name:
ZINC: ZINC000263621269
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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