SEQ2FUN

BioLiP

PDB CCD ID: A1H4R
Number of entries in BioLiP: 2
Chemical formula: C16 H15 Cl2 N3
InChI: InChI=1S/C16H15Cl2N3/c17-13-5-1-4-11(15(13)18)12-9-20-14-7-10(3-2-6-19)8-21-16(12)14/h1,4-5,7-9,20H,2-3,6,19H2
InChIKey: KUEONYYDILYQIB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCCCc1cnc2c([nH]cc2c3cccc(Cl)c3Cl)c1
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)Cl)c2c[nH]c3c2ncc(c3)CCCN
Name:3-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]propan-1-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).