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BioLiP Library

PDB CCD ID: 6D5
Number of entries in BioLiP: 4
Chemical formula: C17 H26 N10 O5
InChI: InChI=1S/C17H26N10O5/c18-9(17(30)31)2-5-26(4-1-3-24-25-20)6-10-12(28)13(29)16(32-10)27-8-23-11-14(19)21-7-22-15(11)27/h7-10,12-13,16,28-29H,1-6,18H2,(H,30,31)(H2,19,21,22)/t9-,10+,12+,13+,16+/m0/s1
InChIKey: HOYYGMYIDDINNM-UOYPZJKHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCN=[N+]=[N-])CCC(C(=O)O)N)O)O)N
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CCCN=[N+]=[N-])CC[C@@H](C(=O)O)N)O)O)N
CACTVS 3.385N[CH](CCN(CCCN=[N+]=[N-])C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
CACTVS 3.385N[C@@H](CCN(CCCN=[N+]=[N-])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
Name:(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azidopropyl)amino]-2-azanyl-butanoic acid
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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