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BioLiP

PDB CCD ID: M53
Number of entries in BioLiP: 1
Chemical formula: C23 H22 F3 N7 O4
InChI: InChI=1S/C23H22F3N7O4/c1-21(2,3)37-20(36)28-22(18(35)27-19-29-31-32-30-19)12-33(16-10-5-4-9-15(16)22)17(34)13-7-6-8-14(11-13)23(24,25)26/h4-11H,12H2,1-3H3,(H,28,36)(H2,27,29,30,31,32,35)/t22-/m0/s1
InChIKey: RFHIEPXMXRQDKW-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)N[C]1(CN(C(=O)c2cccc(c2)C(F)(F)F)c3ccccc13)C(=O)Nc4[nH]nnn4
CACTVS 3.385CC(C)(C)OC(=O)N[C@]1(CN(C(=O)c2cccc(c2)C(F)(F)F)c3ccccc13)C(=O)Nc4[nH]nnn4
ACDLabs 12.01O=C(Nc1nnn[NH]1)C1(NC(=O)OC(C)(C)C)CN(C(=O)c2cccc(c2)C(F)(F)F)c2ccccc21
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N[C@]1(CN(c2c1cccc2)C(=O)c3cccc(c3)C(F)(F)F)C(=O)Nc4[nH]nnn4
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC1(CN(c2c1cccc2)C(=O)c3cccc(c3)C(F)(F)F)C(=O)Nc4[nH]nnn4
Name:tert-butyl {(3R)-3-[(1H-tetrazol-5-yl)carbamoyl]-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indol-3-yl}carbamate
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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