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BioLiP

PDB CCD ID: Y44
Number of entries in BioLiP: 1
Chemical formula: C16 H18 N4 O2 S
InChI: InChI=1S/C16H18N4O2S/c21-15(14-4-2-10-23-14)19-6-8-20(9-7-19)16(22)18-12-13-3-1-5-17-11-13/h1-5,10-11H,6-9,12H2,(H,18,22)
InChIKey: QWTHOPVYVVYMKH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(NCc1cccnc1)N2CCN(CC2)C(=O)c3sccc3
ACDLabs 12.01N(Cc1cccnc1)C(N3CCN(C(=O)c2cccs2)CC3)=O
OpenEye OEToolkits 2.0.7c1cc(cnc1)CNC(=O)N2CCN(CC2)C(=O)c3cccs3
Name:N-[(pyridin-3-yl)methyl]-4-(thiophene-2-carbonyl)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).
  • 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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