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BioLiP

PDB CCD ID: 80X
Number of entries in BioLiP: 2
Chemical formula: C14 H16 Cl N3 O3
InChI: InChI=1S/C14H16ClN3O3/c1-9(19)18-6-5-16-14(21)12(18)8-13(20)17-11-4-2-3-10(15)7-11/h2-4,7,12H,5-6,8H2,1H3,(H,16,21)(H,17,20)/t12-/m1/s1
InChIKey: VFCHONURCHBPEO-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N1CCNC(=O)[C@H]1CC(=O)Nc2cccc(c2)Cl
CACTVS 3.385CC(=O)N1CCNC(=O)[C@H]1CC(=O)Nc2cccc(Cl)c2
OpenEye OEToolkits 2.0.7CC(=O)N1CCNC(=O)C1CC(=O)Nc2cccc(c2)Cl
CACTVS 3.385CC(=O)N1CCNC(=O)[CH]1CC(=O)Nc2cccc(Cl)c2
Name:N-(3-chlorophenyl)-2-[(2R)-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanamide
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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