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BioLiP

PDB CCD ID: C8Q
Number of entries in BioLiP: 2
Chemical formula: C20 H17 N O4 S
InChI: InChI=1S/C20H17NO4S/c1-25-18-14(9-13-7-4-6-12-5-2-3-8-15(12)13)10-17(22)21-16(20(23)24)11-26-19(18)21/h2-8,10,16H,9,11H2,1H3,(H,23,24)/t16-/m0/s1
InChIKey: PPMCZEBJGJNUJF-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC1=C2N([C@@H](CS2)C(=O)O)C(=O)C=C1Cc3cccc4c3cccc4
CACTVS 3.385COC1=C2SC[CH](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O
CACTVS 3.385COC1=C2SC[C@H](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O
OpenEye OEToolkits 2.0.6COC1=C2N(C(CS2)C(=O)O)C(=O)C=C1Cc3cccc4c3cccc4
Name:(3~{R})-8-methoxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
ChEMBL: CHEMBL2079292
ZINC: ZINC000084672585
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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