SEQ2FUN

BioLiP

PDB CCD ID: A1A8W
Number of entries in BioLiP: 1
Chemical formula: C12 H16 N4 O
InChI: InChI=1S/C12H16N4O/c17-6-10(8-2-1-3-8)16-12-9-4-5-13-11(9)14-7-15-12/h4-5,7-8,10,17H,1-3,6H2,(H2,13,14,15,16)/t10-/m1/s1
InChIKey: VYDQAXUNXQPLAN-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)NC(CO)C3CCC3
CACTVS 3.385OC[C@@H](Nc1ncnc2[nH]ccc12)C3CCC3
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)N[C@H](CO)C3CCC3
CACTVS 3.385OC[CH](Nc1ncnc2[nH]ccc12)C3CCC3
ACDLabs 14.52OCC(Nc1ncnc2[NH]ccc21)C1CCC1
Name:(2S)-2-cyclobutyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-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).