SEQ2FUN

BioLiP

PDB CCD ID: A1A9F
Number of entries in BioLiP: 1
Chemical formula: C13 H16 N6 O
InChI: InChI=1S/C13H16N6O/c1-19-6-9(5-17-19)4-10(7-20)18-13-11-2-3-14-12(11)15-8-16-13/h2-3,5-6,8,10,20H,4,7H2,1H3,(H2,14,15,16,18)/t10-/m0/s1
InChIKey: DWLKZDIBCSKBHA-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cn1cc(cn1)CC(CO)Nc2c3cc[nH]c3ncn2
OpenEye OEToolkits 3.1.0.0Cn1cc(cn1)C[C@@H](CO)Nc2c3cc[nH]c3ncn2
CACTVS 3.385Cn1cc(C[CH](CO)Nc2ncnc3[nH]ccc23)cn1
ACDLabs 14.52Cn1cc(CC(Nc2ncnc3[NH]ccc32)CO)cn1
CACTVS 3.385Cn1cc(C[C@@H](CO)Nc2ncnc3[nH]ccc23)cn1
Name:(2S)-3-(1-methyl-1H-pyrazol-4-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
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).