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BioLiP

PDB CCD ID: FCU
Number of entries in BioLiP: 12
Chemical formula: C26 H19 F3 N8 O3
InChI: InChI=1S/C26H19F3N8O3/c27-26(28,29)18-10-6-9-17(13-18)21(38)37-15-25(19-11-4-5-12-20(19)37,22(39)31-23-33-35-36-34-23)32-24(40)30-14-16-7-2-1-3-8-16/h1-14H,15H2,(H,32,40)(H2,31,33,34,35,36,39)/b30-14-/t25-/m1/s1
InChIKey: IOANIZJZIOBFFS-MDTWIARKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1cccc(c1)C(=O)N2C[C](NC(=O)N=Cc3ccccc3)(C(=O)Nc4[nH]nnn4)c5ccccc25
ACDLabs 12.01O=C(Nc1nnn[NH]1)C1(NC(=O)\N=C/c2ccccc2)CN(C(=O)c2cccc(c2)C(F)(F)F)c2ccccc21
OpenEye OEToolkits 2.0.7c1ccc(cc1)/C=N\C(=O)N[C@@]2(CN(c3c2cccc3)C(=O)c4cccc(c4)C(F)(F)F)C(=O)Nc5[nH]nnn5
CACTVS 3.385FC(F)(F)c1cccc(c1)C(=O)N2C[C@](NC(=O)N=Cc3ccccc3)(C(=O)Nc4[nH]nnn4)c5ccccc25
OpenEye OEToolkits 2.0.7c1ccc(cc1)C=NC(=O)NC2(CN(c3c2cccc3)C(=O)c4cccc(c4)C(F)(F)F)C(=O)Nc5[nH]nnn5
Name:(3S)-3-({[(Z)-phenylmethylidene]carbamoyl}amino)-N-(1H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indole-3-carboxamide
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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