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BioLiP

PDB CCD ID: HLM
Number of entries in BioLiP: 2
Chemical formula: C19 H21 Cl N4 O
InChI: InChI=1S/C19H21ClN4O/c1-13(15-5-3-7-17(20)11-15)24-18(25)16-6-2-4-14(10-16)12-23-19-21-8-9-22-19/h2-7,10-11,13H,8-9,12H2,1H3,(H,24,25)(H2,21,22,23)/t13-/m0/s1
InChIKey: ZHGJIKXLESXIHK-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2(cc(C(=O)NC(C)c1cccc(c1)Cl)ccc2)CNC3=NCCN3
CACTVS 3.385C[CH](NC(=O)c1cccc(CNC2=NCCN2)c1)c3cccc(Cl)c3
OpenEye OEToolkits 2.0.6C[C@@H](c1cccc(c1)Cl)NC(=O)c2cccc(c2)CNC3=NCCN3
CACTVS 3.385C[C@H](NC(=O)c1cccc(CNC2=NCCN2)c1)c3cccc(Cl)c3
OpenEye OEToolkits 2.0.6CC(c1cccc(c1)Cl)NC(=O)c2cccc(c2)CNC3=NCCN3
Name:N-[(1S)-1-(3-chlorophenyl)ethyl]-3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}benzamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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