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BioLiP

PDB CCD ID: EL8
Number of entries in BioLiP: 3
Chemical formula: C18 H20 F3 N3 O5
InChI: InChI=1S/C18H20F3N3O5/c1-10(4-2-3-5-13(25)24-28)22-14-15(17(27)16(14)26)23-11-6-8-12(9-7-11)29-18(19,20)21/h6-10,22-23,28H,2-5H2,1H3,(H,24,25)/t10-/m1/s1
InChIKey: WFKNHSZTAURQLQ-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](CCCCC(=O)NO)NC1=C(Nc2ccc(OC(F)(F)F)cc2)C(=O)C1=O
OpenEye OEToolkits 2.0.6C[C@H](CCCCC(=O)NO)NC1=C(C(=O)C1=O)Nc2ccc(cc2)OC(F)(F)F
OpenEye OEToolkits 2.0.6CC(CCCCC(=O)NO)NC1=C(C(=O)C1=O)Nc2ccc(cc2)OC(F)(F)F
CACTVS 3.385C[C@H](CCCCC(=O)NO)NC1=C(Nc2ccc(OC(F)(F)F)cc2)C(=O)C1=O
Name:(6~{R})-6-[[3,4-bis(oxidanylidene)-2-[[4-(trifluoromethyloxy)phenyl]amino]cyclobuten-1-yl]amino]-~{N}-oxidanyl-heptanamide
ChEMBL: CHEMBL4242292
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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