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BioLiP

PDB CCD ID: TXM
Number of entries in BioLiP: 1
Chemical formula: C20 H18 O3 S
InChI: InChI=1S/C20H18O3S/c1-12(2)18(20(21)22)19-15-11-13(3)6-8-16(15)23-17(19)9-7-14-5-4-10-24-14/h4-6,8,10-12,18H,1-3H3,(H,21,22)/t18-/m0/s1
InChIKey: FTQGKZDOBXOFOX-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[CH](C(O)=O)c1c(oc2ccc(C)cc12)C#Cc3sccc3
CACTVS 3.385CC(C)[C@H](C(O)=O)c1c(oc2ccc(C)cc12)C#Cc3sccc3
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)C(C(C)C)C(=O)O
ACDLabs 12.01c3cc1c(c(C(C(C)C)C(O)=O)c(o1)C#Cc2sccc2)cc3C
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)[C@H](C(C)C)C(=O)O
Name:(2S)-3-methyl-2-{5-methyl-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}butanoic 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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