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BioLiP

PDB CCD ID: 91Y
Number of entries in BioLiP: 2
Chemical formula: C21 H24 N4 O2
InChI: InChI=1S/C21H24N4O2/c26-20(14-6-2-1-3-7-14)25-19-18(22-10-11-23-19)21(27)24-17-12-15-8-4-5-9-16(15)13-17/h4-5,8-11,14,17H,1-3,6-7,12-13H2,(H,24,27)(H,23,25,26)
InChIKey: OOCYBEPYZJOAIY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(Nc1nccnc1C(=O)NC2Cc3ccccc3C2)C4CCCCC4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)C4CCCCC4
ACDLabs 12.01N(c3c(C(=O)NC2Cc1c(cccc1)C2)nccn3)C(C4CCCCC4)=O
Name:3-[(cyclohexanecarbonyl)amino]-N-(2,3-dihydro-1H-inden-2-yl)pyrazine-2-carboxamide
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).
  • 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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