SEQ2FUN

BioLiP

PDB CCD ID: A1BJL
Number of entries in BioLiP: 1
Chemical formula: C15 H21 N5 O
InChI: InChI=1S/C15H21N5O/c16-14-18-12-11(2-6-17-12)13(19-14)20-7-5-15(3-1-4-15)10(8-20)9-21/h2,6,10,21H,1,3-5,7-9H2,(H3,16,17,18,19)/t10-/m0/s1
InChIKey: SQOLCBZCYMVTKG-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(nc(n2)N)N3CCC4(CCC4)C(C3)CO
ACDLabs 14.52Nc1nc2[NH]ccc2c(n1)N1CCC2(CCC2)C(C1)CO
CACTVS 3.385Nc1nc2[nH]ccc2c(n1)N3CCC4(CCC4)[CH](CO)C3
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(nc(n2)N)N3CCC4(CCC4)[C@@H](C3)CO
CACTVS 3.385Nc1nc2[nH]ccc2c(n1)N3CCC4(CCC4)[C@H](CO)C3
Name:[(5S)-7-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[3.5]nonan-5-yl]methanol
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).