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BioLiP Library

PDB CCD ID: QKD
Number of entries in BioLiP: 1
Chemical formula: C12 H17 N O2 S2
InChI: InChI=1S/C12H17NO2S2/c1-2-15-12(14)13-6-5-11(17-9-7-13)10-4-3-8-16-10/h3-4,8,11H,2,5-7,9H2,1H3/t11-/m0/s1
InChIKey: NSCONUJRWPNDSH-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)N1CCS[CH](CC1)c2sccc2
CACTVS 3.385CCOC(=O)N1CCS[C@@H](CC1)c2sccc2
OpenEye OEToolkits 2.0.7CCOC(=O)N1CCC(SCC1)c2cccs2
ACDLabs 12.01C2N(C(OCC)=O)CCC(c1sccc1)SC2
OpenEye OEToolkits 2.0.7CCOC(=O)N1CC[C@H](SCC1)c2cccs2
Name:ethyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
ZINC: ZINC000219491952
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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