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BioLiP

PDB CCD ID: QJA
Number of entries in BioLiP: 1
Chemical formula: C11 H13 N O S2
InChI: InChI=1S/C11H13NOS2/c1-9(13)12-5-4-11(15-8-6-12)10-3-2-7-14-10/h2-3,6-8,11H,4-5H2,1H3/t11-/m0/s1
InChIKey: HQSICPPXMQFZST-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N1CC[C@H](SC=C1)c2cccs2
CACTVS 3.385CC(=O)N1CC[CH](SC=C1)c2sccc2
ACDLabs 12.01CC(N1C=CSC(CC1)c2sccc2)=O
OpenEye OEToolkits 2.0.7CC(=O)N1CCC(SC=C1)c2cccs2
CACTVS 3.385CC(=O)N1CC[C@H](SC=C1)c2sccc2
Name:1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one
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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