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BioLiP

PDB CCD ID: 82G
Number of entries in BioLiP: 1
Chemical formula: C24 H28 F N3
InChI: InChI=1S/C24H28FN3/c1-26(2)23-15-28(22-12-11-16-7-6-9-20(25)24(16)22)14-19(23)18-13-27(3)21-10-5-4-8-17(18)21/h4-10,13,19,22-23H,11-12,14-15H2,1-3H3/t19-,22+,23+/m1/s1
InChIKey: XAWMNFFOVCNWGF-OIBXWCBGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cc(c2c1cccc2)C3CN(CC3N(C)C)C4CCc5c4c(ccc5)F
CACTVS 3.385CN(C)[C@H]1CN(C[C@@H]1c2cn(C)c3ccccc23)[C@H]4CCc5cccc(F)c45
CACTVS 3.385CN(C)[CH]1CN(C[CH]1c2cn(C)c3ccccc23)[CH]4CCc5cccc(F)c45
OpenEye OEToolkits 2.0.6Cn1cc(c2c1cccc2)[C@H]3CN(C[C@@H]3N(C)C)[C@H]4CCc5c4c(ccc5)F
ACDLabs 12.01c1c2c(ccc1)n(cc2C5CN(C4CCc3cccc(c34)F)CC5N(C)C)C
Name:(3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
ChEMBL: CHEMBL4080018
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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