SEQ2FUN

BioLiP

PDB CCD ID: 8AP
Number of entries in BioLiP: 1
Chemical formula: C12 H13 N3
InChI: InChI=1S/C12H13N3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H2,13,14)
InChIKey: MUKAGFLFIMVSQN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1ncccc1NCc2ccccc2
ACDLabs 10.04n2cccc(NCc1ccccc1)c2N
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNc2cccnc2N
Name:N~3~-BENZYLPYRIDINE-2,3-DIAMINE
ChEMBL: CHEMBL435747
DrugBank: DB07281
ZINC: ZINC000010339550
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).