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BioLiP

PDB CCD ID: WFO
Number of entries in BioLiP: 1
Chemical formula: C17 H16 N2 O3 S
InChI: InChI=1S/C17H16N2O3S/c1-3-12(17(21)22)19-9-18-15-14(16(19)20)13(10(2)23-15)11-7-5-4-6-8-11/h4-9,12H,3H2,1-2H3,(H,21,22)/t12-/m1/s1
InChIKey: LGPFPZPACCUANZ-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(C(=O)O)N1C=Nc2c(c(c(s2)C)c3ccccc3)C1=O
OpenEye OEToolkits 2.0.7CC[C@@H](C(=O)O)N1C=Nc2c(c(c(s2)C)c3ccccc3)C1=O
CACTVS 3.385CC[CH](N1C=Nc2sc(C)c(c3ccccc3)c2C1=O)C(O)=O
ACDLabs 12.01O=C(O)C(CC)N1C=Nc2sc(C)c(c2C1=O)c1ccccc1
CACTVS 3.385CC[C@@H](N1C=Nc2sc(C)c(c3ccccc3)c2C1=O)C(O)=O
Name:(2R)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)butanoic acid
ZINC: ZINC000000145958
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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