SEQ2FUN

BioLiP

PDB CCD ID: A1A9Z
Number of entries in BioLiP: 1
Chemical formula: C16 H18 N4 O
InChI: InChI=1S/C16H18N4O/c1-11-2-4-12(5-3-11)8-13(9-21)20-16-14-6-7-17-15(14)18-10-19-16/h2-7,10,13,21H,8-9H2,1H3,(H2,17,18,19,20)/t13-/m0/s1
InChIKey: KEMVPXFZWONPAH-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(C[CH](CO)Nc2ncnc3[nH]ccc23)cc1
CACTVS 3.385Cc1ccc(C[C@@H](CO)Nc2ncnc3[nH]ccc23)cc1
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1)CC(CO)Nc2c3cc[nH]c3ncn2
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1)C[C@@H](CO)Nc2c3cc[nH]c3ncn2
ACDLabs 14.52Cc1ccc(cc1)CC(CO)Nc1ncnc2[NH]ccc21
Name:(2S)-3-(4-methylphenyl)-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).