SEQ2FUN

BioLiP

PDB CCD ID: A1A89
Number of entries in BioLiP: 1
Chemical formula: C11 H14 N4 O
InChI: InChI=1S/C11H14N4O/c16-5-9(7-1-2-7)15-11-8-3-4-12-10(8)13-6-14-11/h3-4,6-7,9,16H,1-2,5H2,(H2,12,13,14,15)/t9-/m1/s1
InChIKey: CTXQESAPVMAWLZ-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)NC(CO)C3CC3
CACTVS 3.385OC[C@@H](Nc1ncnc2[nH]ccc12)C3CC3
ACDLabs 14.52OCC(Nc1ncnc2[NH]ccc21)C1CC1
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)N[C@H](CO)C3CC3
CACTVS 3.385OC[CH](Nc1ncnc2[nH]ccc12)C3CC3
Name:(2S)-2-cyclopropyl-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).