SEQ2FUN

BioLiP

PDB CCD ID: A1BAC
Number of entries in BioLiP: 1
Chemical formula: C17 H18 N4 O
InChI: InChI=1S/C17H18N4O/c22-9-15(13-6-5-11-3-1-2-4-12(11)13)21-17-14-7-8-18-16(14)19-10-20-17/h1-4,7-8,10,13,15,22H,5-6,9H2,(H2,18,19,20,21)/t13-,15-/m1/s1
InChIKey: DFHJOUTVCAZCDX-UKRRQHHQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)CC[C@H]2[C@@H](CO)Nc3c4cc[nH]c4ncn3
CACTVS 3.385OC[C@@H](Nc1ncnc2[nH]ccc12)[C@@H]3CCc4ccccc34
ACDLabs 14.52OCC(Nc1ncnc2[NH]ccc21)C1CCc2ccccc21
CACTVS 3.385OC[CH](Nc1ncnc2[nH]ccc12)[CH]3CCc4ccccc34
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)CCC2C(CO)Nc3c4cc[nH]c4ncn3
Name:(2S)-2-[(1R)-2,3-dihydro-1H-inden-1-yl]-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).