SEQ2FUN

BioLiP

PDB CCD ID: A1A78
Number of entries in BioLiP: 1
Chemical formula: C16 H24 N4 O
InChI: InChI=1S/C16H24N4O/c1-16(2,3)11-5-7-20(12(8-11)9-21)15-13-4-6-17-14(13)18-10-19-15/h4,6,10-12,21H,5,7-9H2,1-3H3,(H,17,18,19)/t11-,12+/m1/s1
InChIKey: RDCYKOUDKWSIAX-NEPJUHHUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)[C@@H]1CCN([C@H](CO)C1)c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0CC(C)(C)[C@@H]1CCN([C@@H](C1)CO)c2c3cc[nH]c3ncn2
ACDLabs 14.52CC(C)(C)C1CC(CO)N(CC1)c1ncnc2[NH]ccc12
OpenEye OEToolkits 3.1.0.0CC(C)(C)C1CCN(C(C1)CO)c2c3cc[nH]c3ncn2
CACTVS 3.385CC(C)(C)[CH]1CCN([CH](CO)C1)c2ncnc3[nH]ccc23
Name:[(2S,4R)-4-tert-butyl-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).