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BioLiP

PDB CCD ID: LBE
Number of entries in BioLiP: 1
Chemical formula: C27 H33 N5 O2
InChI: InChI=1S/C27H33N5O2/c28-25-24(19-31-32(25)23-11-5-2-6-12-23)27(34)30-18-21-13-15-22(16-14-21)26(33)29-17-7-10-20-8-3-1-4-9-20/h2,5-6,11-16,19-20H,1,3-4,7-10,17-18,28H2,(H,29,33)(H,30,34)
InChIKey: HXNUFFCHRIWTRZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)NCCCC4CCCCC4)N
CACTVS 3.385Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)NCCCC3CCCCC3)c4ccccc4
Name:5-azanyl-~{N}-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
ChEMBL: CHEMBL4436748
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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