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BioLiP

PDB CCD ID: W4L
Number of entries in BioLiP: 1
Chemical formula: C12 H18 Cl N3 O
InChI: InChI=1S/C12H18ClN3O/c1-3-14-12(17)9-16(4-2)8-10-5-6-11(13)15-7-10/h5-7H,3-4,8-9H2,1-2H3,(H,14,17)
InChIKey: CNDPRGRRGUUQLK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNC(=O)CN(CC)Cc1ccc(nc1)Cl
CACTVS 3.385CCNC(=O)CN(CC)Cc1ccc(Cl)nc1
ACDLabs 12.01Clc1ccc(CN(CC)CC(=O)NCC)cn1
Name:N~2~-[(6-chloropyridin-3-yl)methyl]-N,N~2~-diethylglycinamide
ZINC: ZINC000042369005
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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