SEQ2FUN

BioLiP

PDB CCD ID: MHR
Number of entries in BioLiP: 2
Chemical formula: C14 H15 N5 O
InChI: InChI=1S/C14H15N5O/c1-2-7-20-11-4-6-16-13-12(11)9(8-18-13)10-3-5-17-14(15)19-10/h3-6,8H,2,7H2,1H3,(H,16,18)(H2,15,17,19)
InChIKey: ZHMRPXZRUZLCNL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCOc1ccnc2c1c(c[nH]2)c3ccnc(n3)N
CACTVS 3.341CCCOc1ccnc2[nH]cc(c3ccnc(N)n3)c12
ACDLabs 10.04n1ccc(OCCC)c2c1ncc2c3nc(ncc3)N
Name:4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
ChEMBL: CHEMBL270687
DrugBank: DB08182
ZINC: ZINC000016052674
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).