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BioLiP

PDB CCD ID: 53N
Number of entries in BioLiP: 2
Chemical formula: C13 H11 N O4 S
InChI: InChI=1S/C13H11NO4S/c15-13(16)7-5-11-4-6-12(19-11)9-2-1-3-10(8-9)14(17)18/h1-4,6,8H,5,7H2,(H,15,16)
InChIKey: IHKCOKRMJRDWAL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)CCc1sc(cc1)c2cccc(c2)[N+]([O-])=O
ACDLabs 10.04O=C(O)CCc1sc(cc1)c2cccc([N+]([O-])=O)c2
OpenEye OEToolkits 1.5.0c1cc(cc(c1)[N+](=O)[O-])c2ccc(s2)CCC(=O)O
Name:3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid
DrugBank: DB07139
ZINC: ZINC000039131891
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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