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BioLiP Library

PDB CCD ID: A8P
Number of entries in BioLiP: 1
Chemical formula: C23 H42 N7 O12 P2
InChI: InChI=1S/C23H41N7O12P2/c1-2-3-4-5-6-7-8-25-23-29-16-20(24)27-12-28-21(16)30(23)22-19(34)18(33)15(41-22)11-40-44(37,38)42-43(35,36)39-10-13-17(32)14(31)9-26-13/h12-15,17-19,22,26,31-34H,2-11H2,1H3,(H,25,29)(H,35,36)(H,37,38)(H2,24,27,28)/p+1/t13-,14+,15-,17-,18-,19-,22-/m1/s1
InChIKey: HQJQCBXMIIQUTE-WBZRXDBSSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCNc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4[NH2+]C[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.9.2CCCCCCCCNc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](C[NH2+]4)O)O)O)O)N
ACDLabs 12.01O=P(OCC1[NH2+]CC(O)C1O)(O)OP(=O)(O)OCC4OC(n3c(nc2c(ncnc23)N)NCCCCCCCC)C(O)C4O
OpenEye OEToolkits 1.9.2CCCCCCCCNc1nc2c(ncnc2n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C[NH2+]4)O)O)O)O)N
CACTVS 3.385CCCCCCCCNc1nc2c(N)ncnc2n1[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4[NH2+]C[CH](O)[CH]4O)[CH](O)[CH]3O
Name:8-n-octylamino-adenosine diphosphate hydroxypyrrolidinediol
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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