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BioLiP

PDB CCD ID: 0QH
Number of entries in BioLiP: 1
Chemical formula: C27 H36 F3 N4 O3
InChI: InChI=1S/C27H35F3N4O3/c1-18(2)15-23(32-26(37)27(28,29)30)25(36)33-34(5,16-20-9-7-6-8-10-20)17-24(35)31-22-13-11-21(12-14-22)19(3)4/h6-14,18-19,23H,15-17H2,1-5H3,(H2-,31,32,33,35,36,37)/p+1/t23-,34+/m0/s1
InChIKey: HTEHUHSQPIQBEG-OHWKKVTOSA-O
SMILES:
SoftwareSMILES
CACTVS 3.352CC(C)C[CH](NC(=O)C(F)(F)F)C(=O)N[N+](C)(CC(=O)Nc1ccc(cc1)C(C)C)Cc2ccccc2
CACTVS 3.352CC(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N[N@@+](C)(CC(=O)Nc1ccc(cc1)C(C)C)Cc2ccccc2
ACDLabs 10.04O=C(Nc1ccc(cc1)C(C)C)C[N+](NC(=O)C(NC(=O)C(F)(F)F)CC(C)C)(Cc2ccccc2)C
Name:(1R)-1-benzyl-1-methyl-1-(2-{[4-(1-methylethyl)phenyl]amino}-2-oxoethyl)-2-{(2S)-4-methyl-2-[(trifluoroacetyl)amino]pentanoyl}diazanium
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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