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BioLiP

PDB CCD ID: BY8
Number of entries in BioLiP: 2
Chemical formula: C23 H21 N O3 S
InChI: InChI=1S/C23H21NO3S/c1-13-6-7-15(18-5-3-2-4-17(13)18)10-16-11-20(25)24-19(23(26)27)12-28-22(24)21(16)14-8-9-14/h2-7,11,14,19H,8-10,12H2,1H3,(H,26,27)/t19-/m0/s1
InChIKey: XQPUCYFOBBJYCO-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(CC2=CC(=O)N3[CH](CSC3=C2C4CC4)C(O)=O)c5ccccc15
CACTVS 3.385Cc1ccc(CC2=CC(=O)N3[C@@H](CSC3=C2C4CC4)C(O)=O)c5ccccc15
OpenEye OEToolkits 2.0.6Cc1ccc(c2c1cccc2)CC3=CC(=O)N4C(CSC4=C3C5CC5)C(=O)O
OpenEye OEToolkits 2.0.6Cc1ccc(c2c1cccc2)CC3=CC(=O)N4[C@@H](CSC4=C3C5CC5)C(=O)O
Name:(3~{R})-8-cyclopropyl-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
ChEMBL: CHEMBL4216809
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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