SEQ2FUN

BioLiP

PDB CCD ID: A1BBX
Number of entries in BioLiP: 1
Chemical formula: C12 H16 N4 O
InChI: InChI=1S/C12H16N4O/c17-7-9-3-1-2-6-16(9)12-10-4-5-13-11(10)14-8-15-12/h4-5,8-9,17H,1-3,6-7H2,(H,13,14,15)/t9-/m1/s1
InChIKey: FXSPEZBKQFGEDH-SECBINFHSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52OCC1CCCCN1c1ncnc2[NH]ccc12
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)N3CCCC[C@@H]3CO
CACTVS 3.385OC[CH]1CCCCN1c2ncnc3[nH]ccc23
CACTVS 3.385OC[C@H]1CCCCN1c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)N3CCCCC3CO
Name:[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-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).