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BioLiP

PDB CCD ID: A1IMK
Number of entries in BioLiP: 2
Chemical formula: C17 H20 N2 O4 S
InChI: InChI=1S/C17H20N2O4S/c20-14(18-17(16(22)23)8-4-1-5-9-17)10-19-12-6-2-3-7-13(12)24-11-15(19)21/h2-3,6-7H,1,4-5,8-11H2,(H,18,20)(H,22,23)
InChIKey: FCKIUCLVCBWWRY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)N(C(=O)CS2)CC(=O)NC3(CCCCC3)C(=O)O
CACTVS 3.385OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)CSc3ccccc23
Name:1-[2-(3-oxidanylidene-1,4-benzothiazin-4-yl)ethanoylamino]cyclohexane-1-carboxylic acid;
1-[2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamido]cyclohexane-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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