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BioLiP

PDB CCD ID: A1LZ5
Number of entries in BioLiP: 2
Chemical formula: C28 H31 N3 O
InChI: InChI=1S/C28H31N3O/c1-19-6-10-22(31-16-14-30(2)15-17-31)18-24(19)27(32)29-28(12-13-28)25-11-9-21-8-7-20-4-3-5-23(25)26(20)21/h3-6,9-11,18H,7-8,12-17H2,1-2H3,(H,29,32)
InChIKey: OZFSYRYXVDORMK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2ccc(C)c(c2)C(=O)NC3(CC3)c4ccc5CCc6cccc4c56
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NC2(CC2)c3ccc4c5c3cccc5CC4)N6CCN(CC6)C
Name:~{N}-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
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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