SEQ2FUN

BioLiP

PDB CCD ID: TRJ
Number of entries in BioLiP: 0
Chemical formula: C8 H12 N2
InChI: InChI=1S/C8H12N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6,9-10H2
InChIKey: FDLQZKYLHJJBHD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NCc1cccc(CN)c1
ACDLabs 10.04NCc1cccc(c1)CN
OpenEye OEToolkits 1.5.0c1cc(cc(c1)CN)CN
Name:META-DI(AMINOMETHYL)BENZENE
ChEMBL: CHEMBL384146
ZINC: ZINC000000057045
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).