SEQ2FUN

BioLiP

PDB CCD ID: A1A8G
Number of entries in BioLiP: 1
Chemical formula: C16 H22 N4 O
InChI: InChI=1S/C16H22N4O/c21-9-12-8-16(5-2-1-3-6-16)10-20(12)15-13-4-7-17-14(13)18-11-19-15/h4,7,11-12,21H,1-3,5-6,8-10H2,(H,17,18,19)/t12-/m0/s1
InChIKey: PLOGNNSDJGUVLL-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)N3CC4(CCCCC4)CC3CO
CACTVS 3.385OC[CH]1CC2(CCCCC2)CN1c3ncnc4[nH]ccc34
CACTVS 3.385OC[C@@H]1CC2(CCCCC2)CN1c3ncnc4[nH]ccc34
ACDLabs 14.52OCC1CC2(CCCCC2)CN1c1ncnc2[NH]ccc21
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)N3CC4(CCCCC4)C[C@H]3CO
Name:[(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azaspiro[4.5]decan-3-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).