SEQ2FUN

BioLiP

PDB CCD ID: QXC
Number of entries in BioLiP: 2
Chemical formula: C12 H11 N5
InChI: InChI=1S/C12H11N5/c1-2-5-13-9(3-1)7-15-12-10-4-6-14-11(10)16-8-17-12/h1-6,8H,7H2,(H2,14,15,16,17)
InChIKey: DZWJUUHHWFVLBE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccnc(c1)CNc2c3cc[nH]c3ncn2
CACTVS 3.385C(Nc1ncnc2[nH]ccc12)c3ccccn3
ACDLabs 12.01n1cnc(NCc2ccccn2)c2cc[NH]c12
Name:N-[(pyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
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).