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BioLiP

PDB CCD ID: L8T
Number of entries in BioLiP: 3
Chemical formula: C18 H21 N O5 S
InChI: InChI=1S/C18H21NO5S/c1-2-24-18(23)14-12-6-3-4-9-13(12)25-16(14)19-15(20)10-7-5-8-11(10)17(21)22/h2-9H2,1H3,(H,19,20)(H,21,22)
InChIKey: KMYGWMFALCXVML-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)c1c2CCCCc2sc1NC(=O)C3=C(CCC3)C(O)=O
ACDLabs 12.01O=C(O)C=1CCCC=1C(=O)Nc1sc2CCCCc2c1C(=O)OCC
OpenEye OEToolkits 2.0.7CCOC(=O)c1c2c(sc1NC(=O)C3=C(CCC3)C(=O)O)CCCC2
Name:2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
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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