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BioLiP

PDB CCD ID: L3E
Number of entries in BioLiP: 5
Chemical formula: C22 H13 Cl F3 N3 O3
InChI: InChI=1S/C22H13ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-11,27H,(H,30,31)/b28-11+
InChIKey: LJVOVLBKDUEQOP-IPBVOBEMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)c2c(c(on2)c3cc[nH]c3)/C=N/c4ccc(cc4)C(=O)O)C(F)(F)F
CACTVS 3.385OC(=O)c1ccc(cc1)N=Cc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4c[nH]cc4
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)c2c(c(on2)c3cc[nH]c3)C=Nc4ccc(cc4)C(=O)O)C(F)(F)F
Name:4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic 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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