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BioLiP

PDB CCD ID: 76O
Number of entries in BioLiP: 1
Chemical formula: C22 H31 N7 O5
InChI: InChI=1S/C22H29N7O5/c23-14(22(32)33)7-6-13(25-9-12-4-2-1-3-5-12)8-15-17(30)18(31)21(34-15)29-11-28-16-19(24)26-10-27-20(16)29/h1-5,10-11,13-15,17-18,21,25,30-31H,6-9,23H2,(H,32,33)(H2,24,26,27)/p+2/t13-,14+,15-,17-,18-,21-/m1/s1
InChIKey: FIOIMCLLFNYJFV-ZGTZEGHKSA-P
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1ccc(cc1)C[NH2+]C(CCC(C(=O)O)[NH3+])CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
OpenEye OEToolkits 2.0.5c1ccc(cc1)C[NH2+][C@H](CC[C@@H](C(=O)O)[NH3+])C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](C[CH](CC[CH]([NH3+])C(O)=O)[NH2+]Cc4ccccc4)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C[C@@H](CC[C@H]([NH3+])C(O)=O)[NH2+]Cc4ccccc4)[C@@H](O)[C@H]3O
Name:[(2~{R},5~{S})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-(phenylmethyl)azanium
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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