SEQ2FUN

BioLiP

PDB CCD ID: A1A87
Number of entries in BioLiP: 1
Chemical formula: C17 H17 N5 O
InChI: InChI=1S/C17H17N5O/c23-9-12(7-11-8-19-15-4-2-1-3-13(11)15)22-17-14-5-6-18-16(14)20-10-21-17/h1-6,8,10,12,19,23H,7,9H2,(H2,18,20,21,22)/t12-/m1/s1
InChIKey: YCISGHAERYHCIQ-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)c(c[nH]2)CC(CO)Nc3c4cc[nH]c4ncn3
CACTVS 3.385OC[CH](Cc1c[nH]c2ccccc12)Nc3ncnc4[nH]ccc34
CACTVS 3.385OC[C@@H](Cc1c[nH]c2ccccc12)Nc3ncnc4[nH]ccc34
ACDLabs 14.52OCC(Cc1c[NH]c2ccccc21)Nc1ncnc2[NH]ccc21
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)c(c[nH]2)C[C@H](CO)Nc3c4cc[nH]c4ncn3
Name:(2R)-3-(1H-indol-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).