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BioLiP

PDB CCD ID: BQM
Number of entries in BioLiP: 2
Chemical formula: C21 H18 F6 N2 O2 S
InChI: InChI=1S/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2/b7-5+
InChIKey: KLSZVPNVFKKIRD-FNORWQNLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Sc2ccc(c(c2C(F)(F)F)C(F)(F)F)C=CC(=O)N3CCOCC3)N
CACTVS 3.341Nc1cccc(Sc2ccc(C=CC(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1
ACDLabs 10.04O=C(\C=C\c2ccc(Sc1cc(N)ccc1)c(c2C(F)(F)F)C(F)(F)F)N3CCOCC3
CACTVS 3.341Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Sc2ccc(c(c2C(F)(F)F)C(F)(F)F)\C=C\C(=O)N3CCOCC3)N
Name:3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline
ChEMBL: CHEMBL478464
DrugBank: DB07486
ZINC: ZINC000034637608
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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