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BioLiP

PDB CCD ID: X55
Number of entries in BioLiP: 1
Chemical formula: C17 H16 Br N O3 S
InChI: InChI=1S/C17H16BrNO3S/c1-22-15-7-12(13(18)8-14(15)20)17-19(16(21)10-23-17)9-11-5-3-2-4-6-11/h2-8,17,20H,9-10H2,1H3/t17-/m1/s1
InChIKey: IHRIZEYEEMHXFS-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
ACDLabs 11.02O=C2N(Cc1ccccc1)C(SC2)c3cc(OC)c(O)cc3Br
OpenEye OEToolkits 1.7.0COc1cc(c(cc1O)Br)C2N(C(=O)CS2)Cc3ccccc3
CACTVS 3.352COc1cc([C@H]2SCC(=O)N2Cc3ccccc3)c(Br)cc1O
OpenEye OEToolkits 1.7.0COc1cc(c(cc1O)Br)[C@@H]2N(C(=O)CS2)Cc3ccccc3
CACTVS 3.352COc1cc([CH]2SCC(=O)N2Cc3ccccc3)c(Br)cc1O
Name:(2R)-3-benzyl-2-(2-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidin-4-one
ZINC: ZINC000039310179
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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