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BioLiP

PDB CCD ID: 0BW
Number of entries in BioLiP: 2
Chemical formula: C21 H25 N3 O4
InChI: InChI=1S/C21H25N3O4/c1-23-9-11-24(12-10-23)19-8-7-16(21(26)28-3)14-18(19)22-20(25)15-5-4-6-17(13-15)27-2/h4-8,13-14H,9-12H2,1-3H3,(H,22,25)
InChIKey: ZPLBXOVTSNRBFB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(c3)OC)C(=O)OC
CACTVS 3.370COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c3cccc(OC)c3)c1
ACDLabs 12.01O=C(OC)c2ccc(c(NC(=O)c1cccc(OC)c1)c2)N3CCN(C)CC3
Name:methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
ChEMBL: CHEMBL3906778
ZINC: ZINC000006700884
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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