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BioLiP

PDB CCD ID: Y0W
Number of entries in BioLiP: 1
Chemical formula: C12 H12 F3 N3
InChI: InChI=1S/C12H12F3N3/c13-12(14,15)8-1-2-9-10(5-8)18-11(17-9)7-3-4-16-6-7/h1-2,5,7,16H,3-4,6H2,(H,17,18)/t7-/m0/s1
InChIKey: KSJCWHAZRPOOBL-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1ccc2[nH]c(nc2c1)[C@H]3CCNC3
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(F)(F)F)nc([nH]2)C3CCNC3
CACTVS 3.385FC(F)(F)c1ccc2[nH]c(nc2c1)[CH]3CCNC3
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(F)(F)F)nc([nH]2)[C@H]3CCNC3
ACDLabs 12.01FC(F)(F)c1cc2nc([NH]c2cc1)C1CCNC1
Name:2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1H-benzimidazole
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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