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BioLiP

PDB CCD ID: U58
Number of entries in BioLiP: 1
Chemical formula: C11 H10 N2 O2 S
InChI: InChI=1S/C11H10N2O2S/c14-10(15)5-6-16-11-8-3-1-2-4-9(8)12-7-13-11/h1-4,7H,5-6H2,(H,14,15)
InChIKey: WQTFNWOAHQIRIR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCSc1ncnc2ccccc12
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(ncn2)SCCC(=O)O
Name:3-(quinazolin-4-ylsulfanyl)propanoic acid;
3-quinazolin-4-ylsulfanylpropanoic acid;
3-(Quinazolin-4-ylthio)propanoic acid;
3-quinazolin-4-ylthiopropanoic acid;
3-(4-quinazolinylsulfanyl)propanoic acid
ZINC: ZINC000000129576
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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