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BioLiP

PDB CCD ID: LE8
Number of entries in BioLiP: 1
Chemical formula: C17 H10 Cl F2 N3 O
InChI: InChI=1S/C17H10ClF2N3O/c18-14-6-11(5-4-10(14)8-21)23-17-22-9-12(24-17)7-13-15(19)2-1-3-16(13)20/h1-6,9H,7H2,(H,22,23)
InChIKey: XMNGPECGUKASMW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)F)Cc2cnc(o2)Nc3ccc(c(c3)Cl)C#N)F
CACTVS 3.385Fc1cccc(F)c1Cc2oc(Nc3ccc(C#N)c(Cl)c3)nc2
ACDLabs 12.01Fc1cccc(F)c1Cc1cnc(Nc2cc(Cl)c(C#N)cc2)o1
Name:2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile
ChEMBL: CHEMBL1089776
ZINC: ZINC000049067135
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)(download the PDF file).
  • 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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