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BioLiP

PDB CCD ID: T2K
Number of entries in BioLiP: 1
Chemical formula: C18 H13 Cl2 N O3
InChI: InChI=1S/C18H13Cl2NO3/c19-13-8-12(9-14(20)10-13)18-17(11-4-2-1-3-5-11)21-15(24-18)6-7-16(22)23/h1-5,8-10H,6-7H2,(H,22,23)
InChIKey: MNBKLGOJIXFSTI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c(oc(n2)CCC(=O)O)c3cc(cc(c3)Cl)Cl
CACTVS 3.385OC(=O)CCc1oc(c2cc(Cl)cc(Cl)c2)c(n1)c3ccccc3
Name:3-[5-[3,5-bis(chloranyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid
ChEMBL: CHEMBL4874191
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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