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BioLiP

PDB CCD ID: 50G
Number of entries in BioLiP: 1
Chemical formula: C31 H50 N10 O18
InChI: InChI=1S/C31H50N10O18/c32-31(10-54-7-13-1-39(36-33-13)27-16(4-42)19(45)26(52)30(53)59-27,11-55-8-14-2-40(37-34-14)28-24(50)22(48)20(46)17(5-43)57-28)12-56-9-15-3-41(38-35-15)29-25(51)23(49)21(47)18(6-44)58-29/h1-3,16-30,42-53H,4-12,32H2/t16?,17-,18-,19?,20+,21+,22+,23+,24-,25-,26?,27?,28-,29-,30?/m1/s1
InChIKey: VLZLQHDSQRKRHA-NBVMFUKPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c(nnn1C2C(C(C(C(O2)O)O)O)CO)COCC(COCc3cn(nn3)C4C(C(C(C(O4)CO)O)O)O)(COCc5cn(nn5)C6C(C(C(C(O6)CO)O)O)O)N
CACTVS 3.385N[C@](COCc1cn(nn1)[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)(COCc3cn(nn3)[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)COCc5cn(nn5)C6OC(O)C(O)C(O)C6CO
ACDLabs 12.01OC1C(C(OC(O)C1O)n2nnc(c2)COCC(N)(COCc3nnn(c3)C4OC(CO)C(O)C(O)C4O)COCc5nnn(c5)C6OC(CO)C(O)C(O)C6O)CO
OpenEye OEToolkits 1.7.6c1c(nnn1[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)O)O)O)CO)COCC(COCc3cn(nn3)[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)(COCc5cn(nn5)[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)N
CACTVS 3.385N[C](COCc1cn(nn1)[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)(COCc3cn(nn3)[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)COCc5cn(nn5)C6OC(O)C(O)C(O)C6CO
Name:DENDRON-D1
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)(download the PDF file).
  • 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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