SEQ2FUN

BioLiP

PDB CCD ID: A1A9O
Number of entries in BioLiP: 1
Chemical formula: C16 H18 N4 O
InChI: InChI=1S/C16H18N4O/c1-11(12-5-3-2-4-6-12)14(9-21)20-16-13-7-8-17-15(13)18-10-19-16/h2-8,10-11,14,21H,9H2,1H3,(H2,17,18,19,20)/t11-,14-/m1/s1
InChIKey: AHOXEMKEBHVLHJ-BXUZGUMPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]([C@@H](CO)Nc1ncnc2[nH]ccc12)c3ccccc3
ACDLabs 14.52CC(c1ccccc1)C(CO)Nc1ncnc2[NH]ccc21
OpenEye OEToolkits 3.1.0.0CC(c1ccccc1)C(CO)Nc2c3cc[nH]c3ncn2
OpenEye OEToolkits 3.1.0.0C[C@H](c1ccccc1)[C@@H](CO)Nc2c3cc[nH]c3ncn2
CACTVS 3.385C[CH]([CH](CO)Nc1ncnc2[nH]ccc12)c3ccccc3
Name:(2S,3R)-3-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-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).