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BioLiP

PDB CCD ID: P0I
Number of entries in BioLiP: 2
Chemical formula: C26 H33 N3 O3
InChI: InChI=1S/C26H33N3O3/c30-25(22-10-7-13-24(20-22)32-19-14-21-8-3-1-4-9-21)28-15-17-29(18-16-28)26(31)27-23-11-5-2-6-12-23/h2,5-7,10-13,20-21H,1,3-4,8-9,14-19H2,(H,27,31)
InChIKey: LWLAYULJAJMPKG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1ccccc1)N1CCN(CC1)C(=O)c1cccc(OCCC2CCCCC2)c1
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=O)N2CCN(CC2)C(=O)c3cccc(c3)OCCC4CCCCC4
CACTVS 3.385O=C(Nc1ccccc1)N2CCN(CC2)C(=O)c3cccc(OCCC4CCCCC4)c3
Name:4-[3-(2-cyclohexylethoxy)benzoyl]-N-phenylpiperazine-1-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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