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BioLiP

PDB CCD ID: Y1M
Number of entries in BioLiP: 1
Chemical formula: C15 H21 N3 O3 S
InChI: InChI=1S/C15H21N3O3S/c19-14(13-4-1-9-21-13)17-5-7-18(8-6-17)15(20)16-11-12-3-2-10-22-12/h1,4,9,22H,2-3,5-8,10-11H2,(H,16,20)
InChIKey: NPFSQHMDDIVZSU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(oc1)C(=O)N2CCN(CC2)C(=O)NCC3=SCCC3
CACTVS 3.385O=C(NCC1=[SH]CCC1)N2CCN(CC2)C(=O)c3occc3
ACDLabs 12.01N2(CCN(C(=O)c1ccco1)CC2)C(NCC=3CCCS=3)=O
Name:N-[(3,4-dihydro-2H-1lambda~4~-thiophen-5-yl)methyl]-4-(furan-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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