SEQ2FUN

BioLiP

PDB CCD ID: A1BAH
Number of entries in BioLiP: 1
Chemical formula: C13 H18 N4 O
InChI: InChI=1S/C13H18N4O/c18-7-11(9-3-1-2-4-9)17-13-10-5-6-14-12(10)15-8-16-13/h5-6,8-9,11,18H,1-4,7H2,(H2,14,15,16,17)/t11-/m1/s1
InChIKey: YAORBZZCIYGVSL-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)NC(CO)C3CCCC3
CACTVS 3.385OC[CH](Nc1ncnc2[nH]ccc12)C3CCCC3
ACDLabs 14.52OCC(Nc1ncnc2[NH]ccc21)C1CCCC1
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)N[C@H](CO)C3CCCC3
CACTVS 3.385OC[C@@H](Nc1ncnc2[nH]ccc12)C3CCCC3
Name:(2S)-2-cyclopentyl-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).