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BioLiP

PDB CCD ID: 82D
Number of entries in BioLiP: 1
Chemical formula: C22 H25 Br F N3
InChI: InChI=1S/C22H25BrFN3/c1-25(2)22-14-27(13-18-19(23)8-6-9-20(18)24)12-17(22)16-11-26(3)21-10-5-4-7-15(16)21/h4-11,17,22H,12-14H2,1-3H3/t17-,22+/m1/s1
InChIKey: ZNFRUVZPVKADAA-VGSWGCGISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)[CH]1CN(C[CH]1c2cn(C)c3ccccc23)Cc4c(F)cccc4Br
CACTVS 3.385CN(C)[C@H]1CN(C[C@@H]1c2cn(C)c3ccccc23)Cc4c(F)cccc4Br
OpenEye OEToolkits 2.0.6Cn1cc(c2c1cccc2)[C@H]3CN(C[C@@H]3N(C)C)Cc4c(cccc4Br)F
OpenEye OEToolkits 2.0.6Cn1cc(c2c1cccc2)C3CN(CC3N(C)C)Cc4c(cccc4Br)F
ACDLabs 12.01c12c(cccc1)n(cc2C4CN(Cc3c(Br)cccc3F)CC4N(C)C)C
Name:(3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
ChEMBL: CHEMBL4075197
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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