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BioLiP Library

PDB CCD ID: ZJE
Number of entries in BioLiP: 1
Chemical formula: C15 H21 N3 O3 S
InChI: InChI=1S/C15H21N3O3S/c19-14(13-4-2-10-22-13)17-5-7-18(8-6-17)15(20)16-11-12-3-1-9-21-12/h2,4,10,12H,1,3,5-9,11H2,(H,16,20)/t12-/m0/s1
InChIKey: IFBUPEBQECKOCS-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N1CCN(CC1)C(=O)NCC1CCCO1)c1cccs1
OpenEye OEToolkits 2.0.7c1cc(sc1)C(=O)N2CCN(CC2)C(=O)NCC3CCCO3
CACTVS 3.385O=C(NC[CH]1CCCO1)N2CCN(CC2)C(=O)c3sccc3
CACTVS 3.385O=C(NC[C@H]1CCCO1)N2CCN(CC2)C(=O)c3sccc3
OpenEye OEToolkits 2.0.7c1cc(sc1)C(=O)N2CCN(CC2)C(=O)NC[C@H]3CCCO3
Name:N-{[(2S)-oxolan-2-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)(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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