SEQ2FUN

BioLiP

PDB CCD ID: A1A8H
Number of entries in BioLiP: 2
Chemical formula: C14 H18 N4 O
InChI: InChI=1S/C14H18N4O/c19-7-10-6-14(3-1-4-14)8-18(10)13-11-2-5-15-12(11)16-9-17-13/h2,5,9-10,19H,1,3-4,6-8H2,(H,15,16,17)/t10-/m0/s1
InChIKey: JKDCXEJVKAHQHT-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)N3CC4(CCC4)C[C@H]3CO
CACTVS 3.385OC[CH]1CC2(CCC2)CN1c3ncnc4[nH]ccc34
CACTVS 3.385OC[C@@H]1CC2(CCC2)CN1c3ncnc4[nH]ccc34
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)N3CC4(CCC4)CC3CO
ACDLabs 14.52OCC1CC2(CCC2)CN1c1ncnc2[NH]ccc12
Name:[(7S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-7-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).