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BioLiP Library

PDB CCD ID: BXL
Number of entries in BioLiP: 2
Chemical formula: C20 H23 N3 O2
InChI: InChI=1S/C20H23N3O2/c21-17-12-8-9-13-18(17)23-20(25)15-7-2-1-6-14-19(24)22-16-10-4-3-5-11-16/h1,3-6,8-13H,2,7,14-15,21H2,(H,22,24)(H,23,25)/b6-1+
InChIKey: WWKBRKDVEBSJBW-LZCJLJQNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)NC(=O)CC=CCCCC(=O)Nc2ccccc2N
CACTVS 3.370Nc1ccccc1NC(=O)CCCC=CCC(=O)Nc2ccccc2
CACTVS 3.370Nc1ccccc1NC(=O)CCC/C=C/CC(=O)Nc2ccccc2
OpenEye OEToolkits 1.7.0c1ccc(cc1)NC(=O)C/C=C/CCCC(=O)Nc2ccccc2N
ACDLabs 12.01O=C(Nc1ccccc1N)CCC/C=C/CC(=O)Nc2ccccc2
Name:(3E)-N~8~-(2-aminophenyl)-N~1~-phenyloct-3-enediamide
ZINC: ZINC000095920872
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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