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BioLiP

PDB CCD ID: ZOH
Number of entries in BioLiP: 1
Chemical formula: C18 H21 N3 O4
InChI: InChI=1S/C18H21N3O4/c1-13-11-20(17(22)14-7-10-25-12-14)8-9-21(13)18(23)19-15-3-5-16(24-2)6-4-15/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,19,23)/t13-/m1/s1
InChIKey: FLLJHTLLVKMXOG-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1CN(CCN1C(=O)Nc2ccc(cc2)OC)C(=O)c3ccoc3
OpenEye OEToolkits 2.0.7CC1CN(CCN1C(=O)Nc2ccc(cc2)OC)C(=O)c3ccoc3
CACTVS 3.385COc1ccc(NC(=O)N2CCN(C[C@@H]2C)C(=O)c3cocc3)cc1
CACTVS 3.385COc1ccc(NC(=O)N2CCN(C[CH]2C)C(=O)c3cocc3)cc1
ACDLabs 12.01O=C(N1CCN(C(=O)Nc2ccc(OC)cc2)C(C)C1)c1ccoc1
Name:(2R)-4-(furan-3-carbonyl)-N-(4-methoxyphenyl)-2-methylpiperazine-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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