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BioLiP

PDB CCD ID: P8X
Number of entries in BioLiP: 1
Chemical formula: C44 H58 N4 O14
InChI: InChI=1S/C44H58N4O14/c1-21-37-24(10-13-32(53)54)40(2,3)28(46-37)17-26-22(8-11-30(49)50)42(5,19-35(59)60)29(45-26)18-27-23(9-12-31(51)52)43(6,20-36(61)62)44(7,48-27)39-25(16-34(57)58)41(4,38(21)47-39)15-14-33(55)56/h17-18,21-23,25,39,48H,8-16,19-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b26-17-,27-18-/t21-,22-,23-,25+,39-,41-,42+,43+,44+/m1/s1
InChIKey: LIJKCTVSMYEQAC-IBWMGOEXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1C2=C(C(C(=N2)C=C3C(C(C(=N3)C=C4C(C(C(N4)(C5C(C(C1=N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C)C)CCC(=O)O
CACTVS 3.370C[C@@H]1C2=C(CCC(O)=O)C(C)(C)C(=N2)/C=C/3N=C(/C=C/4N[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
CACTVS 3.370C[CH]1C2=C(CCC(O)=O)C(C)(C)C(=N2)C=C3N=C(C=C4N[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
OpenEye OEToolkits 1.7.6C[C@@H]1C2=C(C(C(=N2)/C=C\3/[C@H]([C@](C(=N3)/C=C\4/[C@H]([C@]([C@@](N4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C)C)CCC(=O)O
Name:DESMETHYL-HBA
ZINC: ZINC000263620702
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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