SEQ2FUN

BioLiP

PDB CCD ID: 9XG
Number of entries in BioLiP: 2
Chemical formula: C13 H13 N
InChI: InChI=1S/C13H13N/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12/h2-10,14H,1H3
InChIKey: TWPMMLHBHPYSMT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01
OpenEye OEToolkits 2.0.6		Cc1cccc(c1)Nc2ccccc2
CACTVS 3.385Cc1cccc(Nc2ccccc2)c1
Name:3-methyl-N-phenylaniline
ChEMBL: CHEMBL1339734
ZINC: ZINC000002039769
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).