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BioLiP

PDB CCD ID: Y3S
Number of entries in BioLiP: 1
Chemical formula: C18 H20 F N3 O3 S
InChI: InChI=1S/C18H20FN3O3S/c1-12-11-21(17(23)16-15(19)7-10-26-16)8-9-22(12)18(24)20-13-3-5-14(25-2)6-4-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,20,24)/t12-/m1/s1
InChIKey: IFZPOZKASMLFRK-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CN(CCN1C(=O)Nc2ccc(cc2)OC)C(=O)c3c(ccs3)F
CACTVS 3.385COc1ccc(NC(=O)N2CCN(C[CH]2C)C(=O)c3sccc3F)cc1
OpenEye OEToolkits 2.0.7C[C@@H]1CN(CCN1C(=O)Nc2ccc(cc2)OC)C(=O)c3c(ccs3)F
CACTVS 3.385COc1ccc(NC(=O)N2CCN(C[C@H]2C)C(=O)c3sccc3F)cc1
Name:(2R)-4-(3-fluoranylthiophen-2-yl)carbonyl-N-(4-methoxyphenyl)-2-methyl-piperazine-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)(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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