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BioLiP

PDB CCD ID: A1IML
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N2 O4 S
InChI: InChI=1S/C22H22N2O4S/c25-19(23-22(20(26)27)11-5-2-6-12-22)14-24-17-13-16(15-7-3-1-4-8-15)9-10-18(17)29-21(24)28/h1,3-4,7-10,13H,2,5-6,11-12,14H2,(H,23,25)(H,26,27)
InChIKey: KERHWCOXYCPJNO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)Sc3ccc(cc23)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc3c(c2)N(C(=O)S3)CC(=O)NC4(CCCCC4)C(=O)O
Name:1-[2-(2-oxidanylidene-5-phenyl-1,3-benzothiazol-3-yl)ethanoylamino]cyclohexane-1-carboxylic acid;
1-[2-(2-oxo-5-phenyl-2,3-dihydro-1,3-benzothiazol-3-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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