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BioLiP Library

PDB CCD ID: C4C
Number of entries in BioLiP: 0
Chemical formula: C16 H20 Cl N3
InChI: InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)CC[N@@](Cc1ccc(cc1)Cl)c2ccccn2
ACDLabs 10.04Clc1ccc(cc1)CN(c2ncccc2)CCN(C)C
OpenEye OEToolkits 1.5.0CN(C)CCN(Cc1ccc(cc1)Cl)c2ccccn2
CACTVS 3.341CN(C)CCN(Cc1ccc(Cl)cc1)c2ccccn2
Name:N-(4-chlorobenzyl)-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine
ChEMBL: CHEMBL1194287
DrugBank: DB08800
ZINC: ZINC000020148995
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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