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BioLiP

PDB CCD ID: 2FC
Number of entries in BioLiP: 3
Chemical formula: C23 H28 N4 O2
InChI: InChI=1S/C23H28N4O2/c1-26-12-14-27(15-13-26)23(29)24-19-11-10-17-8-5-9-21(20(17)16-19)25-22(28)18-6-3-2-4-7-18/h2-4,6-7,10-11,16,21H,5,8-9,12-15H2,1H3,(H,24,29)(H,25,28)/t21-/m1/s1
InChIKey: QTWWLOSRVGQGNN-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N1CCN(C)CC1)Nc2cc4c(cc2)CCCC4NC(=O)c3ccccc3
CACTVS 3.385CN1CCN(CC1)C(=O)Nc2ccc3CCC[CH](NC(=O)c4ccccc4)c3c2
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C(=O)Nc2ccc3c(c2)C(CCC3)NC(=O)c4ccccc4
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C(=O)Nc2ccc3c(c2)[C@@H](CCC3)NC(=O)c4ccccc4
CACTVS 3.385CN1CCN(CC1)C(=O)Nc2ccc3CCC[C@@H](NC(=O)c4ccccc4)c3c2
Name:N-[(8R)-8-(benzoylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylpiperazine-1-carboxamide
ZINC: ZINC000223254916
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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