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BioLiP Library

PDB CCD ID: D73
Number of entries in BioLiP: 1
Chemical formula: C37 H46 N10 O15 P2
InChI: InChI=1S/C37H46N10O15P2/c1-17-9-22-23(10-18(17)2)46(34-37(45-22,35(53)44-36(54)43-34)21(11-19(3)38)20-7-5-4-6-8-20)12-24(48)28(50)25(49)13-59-63(55,56)62-64(57,58)60-14-26-29(51)30(52)33(61-26)47-16-42-27-31(39)40-15-41-32(27)47/h4-10,15-16,21,24-26,28-30,33,38,45,48-52H,11-14H2,1-3H3,(H,55,56)(H,57,58)(H2,39,40,41)(H,44,53,54)/b38-19+/t21-,24-,25+,26+,28-,29+,30+,33+,37-/m0/s1
InChIKey: OFNGKAHUSCJIPW-MUDFCMHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2)C(CC(=N)C)c4ccccc4)CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O
CACTVS 3.385CC(=N)C[C@@H](c1ccccc1)[C@]23Nc4cc(C)c(C)cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)C2=NC(=O)NC3=O
OpenEye OEToolkits 1.7.6[H]/N=C(\C)/C[C@@H](c1ccccc1)[C@@]23C(=O)NC(=O)N=C2N(c4cc(c(cc4N3)C)C)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O
CACTVS 3.385CC(=N)C[CH](c1ccccc1)[C]23Nc4cc(C)c(C)cc4N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)C2=NC(=O)NC3=O
ACDLabs 12.01O=C2NC(=O)N=C3N(c1cc(c(cc1NC23C(c4ccccc4)CC(=[N@H])C)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC7OC(n6cnc5c(ncnc56)N)C(O)C7O
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)(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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