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BioLiP

PDB CCD ID: DJ4
Number of entries in BioLiP: 2
Chemical formula: C19 H20 F3 N3 O3
InChI: InChI=1S/C19H20F3N3O3/c20-19(21,22)15-4-1-13(2-5-15)10-24-8-7-17(11-24)23-16-6-3-14(12-26)18(9-16)25(27)28/h1-6,9,17,23,26H,7-8,10-12H2/t17-/m0/s1
InChIKey: BDIGVJQSNTVCKR-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2CC[C@@H](C2)Nc3ccc(c(c3)[N+](=O)[O-])CO)C(F)(F)F
ACDLabs 12.01[O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2ccc(cc2)C(F)(F)F)C1
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2CCC(C2)Nc3ccc(c(c3)[N+](=O)[O-])CO)C(F)(F)F
CACTVS 3.385OCc1ccc(N[CH]2CCN(C2)Cc3ccc(cc3)C(F)(F)F)cc1[N+]([O-])=O
CACTVS 3.385OCc1ccc(N[C@H]2CCN(C2)Cc3ccc(cc3)C(F)(F)F)cc1[N+]([O-])=O
Name:(2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol
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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