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BioLiP

PDB CCD ID: 4IK
Number of entries in BioLiP: 5
Chemical formula: C16 H25 N7 O5
InChI: InChI=1S/C16H25N7O5/c17-4-7(1-2-8(18)16(26)27)3-9-11(24)12(25)15(28-9)23-6-22-10-13(19)20-5-21-14(10)23/h5-9,11-12,15,24-25H,1-4,17-18H2,(H,26,27)(H2,19,20,21)/t7-,8-,9+,11+,12+,15+/m0/s1
InChIKey: CPUNUFGYWFHFOF-TVDBPQCTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O)O)N)CN)O)O)N
CACTVS 3.370NC[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01O=C(O)C(N)CCC(CN)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)CN)O)O)N
CACTVS 3.370NC[CH](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
Name:(2S,5S)-2,6-diamino-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}hexanoic acid
ZINC: ZINC000098208490
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).
  • 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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