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BioLiP Library

PDB CCD ID: 7QR
Number of entries in BioLiP: 1
Chemical formula: C13 H14 Cl N3
InChI: InChI=1S/C13H14ClN3/c14-13-10(3-4-12(16)11(13)7-15)6-9-2-1-5-17-8-9/h3-4,6,17H,1-2,5,8,16H2/b9-6-
InChIKey: YOLYWAXWUJIFMT-TWGQIWQCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c(c1/C=C\2/CCCNC2)Cl)C#N)N
CACTVS 3.385Nc1ccc(\C=C/2CCCNC/2)c(Cl)c1C#N
OpenEye OEToolkits 2.0.7c1cc(c(c(c1C=C2CCCNC2)Cl)C#N)N
CACTVS 3.385Nc1ccc(C=C2CCCNC2)c(Cl)c1C#N
Name:6-azanyl-2-chloranyl-3-[(Z)-piperidin-3-ylidenemethyl]benzenecarbonitrile
ChEMBL: CHEMBL5266306
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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