SEQ2FUN

BioLiP

PDB CCD ID: A1A9L
Number of entries in BioLiP: 1
Chemical formula: C13 H18 N4 O2
InChI: InChI=1S/C13H18N4O2/c18-6-10(5-9-2-4-19-7-9)17-13-11-1-3-14-12(11)15-8-16-13/h1,3,8-10,18H,2,4-7H2,(H2,14,15,16,17)/t9-,10+/m1/s1
InChIKey: IQSKJCULNBRZEE-ZJUUUORDSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52OCC(Nc1ncnc2[NH]ccc12)CC1CCOC1
CACTVS 3.385OC[C@H](C[C@H]1CCOC1)Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)NC(CC3CCOC3)CO
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)N[C@@H](C[C@H]3CCOC3)CO
CACTVS 3.385OC[CH](C[CH]1CCOC1)Nc2ncnc3[nH]ccc23
Name:(2S)-3-[(3S)-oxolan-3-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).