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BioLiP Library

PDB CCD ID: ZKH
Number of entries in BioLiP: 1
Chemical formula: C13 H19 N3 O3 S
InChI: InChI=1S/C13H19N3O3S/c1-19-9-4-14-13(18)16-7-5-15(6-8-16)12(17)11-3-2-10-20-11/h2-3,10H,4-9H2,1H3,(H,14,18)
InChIKey: QKXFZIVPIBBCQA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCCNC(=O)N1CCN(CC1)C(=O)c2sccc2
OpenEye OEToolkits 2.0.7COCCNC(=O)N1CCN(CC1)C(=O)c2cccs2
ACDLabs 12.01O=C(N1CCN(CC1)C(=O)NCCOC)c1cccs1
Name:N-(2-methoxyethyl)-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)(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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