SEQ2FUN

BioLiP

PDB CCD ID: 8IP
Number of entries in BioLiP: 1
Chemical formula: C17 H16 N4
InChI: InChI=1S/C17H16N4/c18-17-16(7-3-9-20-17)21-11-13-4-1-5-14(10-13)15-6-2-8-19-12-15/h1-10,12,21H,11H2,(H2,18,20)
InChIKey: NQSBHBFOOVYRNM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04n1cccc(c1)c2cccc(c2)CNc3cccnc3N
OpenEye OEToolkits 1.5.0c1cc(cc(c1)c2cccnc2)CNc3cccnc3N
CACTVS 3.341Nc1ncccc1NCc2cccc(c2)c3cccnc3
Name:N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE
ChEMBL: CHEMBL220346
DrugBank: DB07284
ZINC: ZINC000010339547
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).