SEQ2FUN

BioLiP

PDB CCD ID: A1A62
Number of entries in BioLiP: 1
Chemical formula: C15 H20 N4 O
InChI: InChI=1S/C15H20N4O/c20-8-11-7-15(4-1-2-5-15)9-19(11)14-12-3-6-16-13(12)17-10-18-14/h3,6,10-11,20H,1-2,4-5,7-9H2,(H,16,17,18)/t11-/m0/s1
InChIKey: GRQCHKLBIAKMOS-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)N3CC4(CCCC4)C[C@H]3CO
ACDLabs 14.52OCC1CC2(CCCC2)CN1c1ncnc2[NH]ccc21
CACTVS 3.385OC[CH]1CC2(CCCC2)CN1c3ncnc4[nH]ccc34
CACTVS 3.385OC[C@@H]1CC2(CCCC2)CN1c3ncnc4[nH]ccc34
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)N3CC4(CCCC4)CC3CO
Name:[(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azaspiro[4.4]nonan-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).