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BioLiP

PDB CCD ID: HBG
Number of entries in BioLiP: 2
Chemical formula: C25 H31 N3 O4
InChI: InChI=1S/C25H31N3O4/c1-17-12-18(2)14-21(13-17)25(31)28(16-23(29)26-22-6-4-3-5-7-22)15-19-8-10-20(11-9-19)24(30)27-32/h8-14,22,32H,3-7,15-16H2,1-2H3,(H,26,29)(H,27,30)
InChIKey: PEXKZGDNGWXGSQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1cc(cc(c1)C)C(=O)N(CC(=O)NC2CCCCC2)Cc3ccc(C(NO)=O)cc3
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1)C(=O)N(Cc2ccc(cc2)C(=O)NO)CC(=O)NC3CCCCC3)C
CACTVS 3.385Cc1cc(C)cc(c1)C(=O)N(CC(=O)NC2CCCCC2)Cc3ccc(cc3)C(=O)NO
Name:N-[2-(cyclohexylamino)-2-oxoethyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-3,5-dimethylbenzamide
ChEMBL: CHEMBL4173361
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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