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BioLiP

PDB CCD ID: 5MN
Number of entries in BioLiP: 2
Chemical formula: C27 H28 N4 O
InChI: InChI=1S/C27H28N4O/c1-19-4-3-5-23(16-19)27(32)29-25-18-21(20-6-8-24-22(17-20)10-11-28-24)7-9-26(25)31-14-12-30(2)13-15-31/h3-11,16-18,28H,12-15H2,1-2H3,(H,29,32)
InChIKey: JXGJIPHOKSHSAC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4ccc5c(c4)cc[nH]5
CACTVS 3.385CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4ccc5[nH]ccc5c4
Name:~{N}-[5-(1~{H}-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methyl-benzamide
ChEMBL: CHEMBL3798547
ZINC: ZINC000263620629
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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