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BioLiP

PDB CCD ID: 7ZW
Number of entries in BioLiP: 2
Chemical formula: C16 H18 F3 N3 O3
InChI: InChI=1S/C16H18F3N3O3/c1-9(2)7-12-14(24)22(15(25)21-12)8-13(23)20-11-5-3-10(4-6-11)16(17,18)19/h3-6,9,12H,7-8H2,1-2H3,(H,20,23)(H,21,25)/t12-/m1/s1
InChIKey: MBIZXWSVLJMQRX-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H]1NC(=O)N(CC(=O)Nc2ccc(cc2)C(F)(F)F)C1=O
OpenEye OEToolkits 2.0.7CC(C)CC1C(=O)N(C(=O)N1)CC(=O)Nc2ccc(cc2)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(C)C[C@@H]1C(=O)N(C(=O)N1)CC(=O)Nc2ccc(cc2)C(F)(F)F
CACTVS 3.385CC(C)C[CH]1NC(=O)N(CC(=O)Nc2ccc(cc2)C(F)(F)F)C1=O
Name:2-[(4~{R})-4-(2-methylpropyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]-~{N}-[4-(trifluoromethyl)phenyl]ethanamide
ChEMBL: CHEMBL4751505
ZINC: ZINC000006836367
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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