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BioLiP

PDB CCD ID: M59
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N5 O
InChI: InChI=1S/C13H17N5O/c14-11-10-12(16-6-15-11)18(7-17-10)9-4-13(5-19)2-1-8(9)3-13/h6-9,19H,1-5H2,(H2,14,15,16)/t8-,9-,13-/m0/s1
InChIKey: JHMDCTCOXQJTFX-RVBZMBCESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[C@H]3C[C@]4(CO)CC[C@H]3C4
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)C3CC4(CCC3C4)CO)N
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)[C@H]3C[C@@]4(CC[C@H]3C4)CO)N
ACDLabs 12.01n1c(c2ncn(c2nc1)C4CC3(CO)CCC4C3)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3C[C]4(CO)CC[CH]3C4
Name:[(1S,3S,4S)-3-(6-amino-9H-purin-9-yl)bicyclo[2.2.1]hept-1-yl]methanol
ZINC: ZINC000263620602
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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