SEQ2FUN

BioLiP

PDB CCD ID: JHA
Number of entries in BioLiP: 1
Chemical formula: C12 H17 Cl N2
InChI: InChI=1S/C12H17ClN2/c1-9-4-6-15(7-5-9)12-3-2-10(14)8-11(12)13/h2-3,8-9H,4-7,14H2,1H3
InChIKey: KDGRQSQBUKTTMH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc(c(cc1N)Cl)N2CCC(C)CC2
OpenEye OEToolkits 2.0.6CC1CCN(CC1)c2ccc(cc2Cl)N
CACTVS 3.385CC1CCN(CC1)c2ccc(N)cc2Cl
Name:3-chloro-4-(4-methylpiperidin-1-yl)aniline
ChEMBL: CHEMBL1300875
ZINC: ZINC000000532170
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).