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BioLiP

PDB CCD ID: XGG
Number of entries in BioLiP: 2
Chemical formula: C21 H20 N2 O3 S
InChI: InChI=1S/C21H20N2O3S/c1-2-21(9-10-21)13-26-18-8-7-14(11-22-18)17-12-27-19(23-17)15-5-3-4-6-16(15)20(24)25/h3-8,11-12H,2,9-10,13H2,1H3,(H,24,25)
InChIKey: NMOXDKZFTLXESP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CCC1(CC1)COc1ccc(cn1)c1csc(n1)c1ccccc1C(=O)O
CACTVS 3.385CCC1(CC1)COc2ccc(cn2)c3csc(n3)c4ccccc4C(O)=O
OpenEye OEToolkits 2.0.7CCC1(CC1)COc2ccc(cn2)c3csc(n3)c4ccccc4C(=O)O
Name:(2P)-2-[(4P)-4-{6-[(1-ethylcyclopropyl)methoxy]pyridin-3-yl}-1,3-thiazol-2-yl]benzoic 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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