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BioLiP Library

PDB CCD ID: KY5
Number of entries in BioLiP: 4
Chemical formula: C21 H31 N9 O3
InChI: InChI=1S/C21H31N9O3/c22-6-3-9-29(10-4-8-25-15-5-1-2-7-24-15)11-14-17(31)18(32)21(33-14)30-13-28-16-19(23)26-12-27-20(16)30/h1-2,5,7,12-14,17-18,21,31-32H,3-4,6,8-11,22H2,(H,24,25)(H2,23,26,27)/t14-,17-,18-,21-/m1/s1
InChIKey: YWUJVBSQHYBLFQ-HAXDFEGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCCCN(CCCNc1ccccn1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
CACTVS 3.385NCCCN(CCCNc1ccccn1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 2.0.7c1ccnc(c1)NCCCN(CCCN)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
OpenEye OEToolkits 2.0.7c1ccnc(c1)NCCCN(CCCN)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
Name:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-azanylpropyl-[3-(pyridin-2-ylamino)propyl]amino]methyl]oxolane-3,4-diol
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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