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BioLiP

PDB CCD ID: Y8K
Number of entries in BioLiP: 1
Chemical formula: C23 H24 F3 N3 O6 S
InChI: InChI=1S/C23H24F3N3O6S/c1-22-13-28(20(30)16-4-8-19(9-5-16)36(27,32)33)10-17(22)11-29(14-22)21(31)34-12-15-2-6-18(7-3-15)35-23(24,25)26/h2-9,17H,10-14H2,1H3,(H2,27,32,33)/t17?,22-/m1/s1
InChIKey: BGHGKELMYMNCFY-IVAFLUGOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C]12CN(C[CH]1CN(C2)C(=O)c3ccc(cc3)[S](N)(=O)=O)C(=O)OCc4ccc(OC(F)(F)F)cc4
OpenEye OEToolkits 2.0.7CC12CN(CC1CN(C2)C(=O)OCc3ccc(cc3)OC(F)(F)F)C(=O)c4ccc(cc4)S(=O)(=O)N
CACTVS 3.385C[C@@]12CN(C[C@H]1CN(C2)C(=O)c3ccc(cc3)[S](N)(=O)=O)C(=O)OCc4ccc(OC(F)(F)F)cc4
OpenEye OEToolkits 2.0.7C[C@]12CN(C[C@@H]1CN(C2)C(=O)OCc3ccc(cc3)OC(F)(F)F)C(=O)c4ccc(cc4)S(=O)(=O)N
ACDLabs 12.01NS(=O)(=O)c1ccc(cc1)C(=O)N1CC2CN(CC2(C)C1)C(=O)OCc1ccc(OC(F)(F)F)cc1
Name:[4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-3a-methyl-5-(4-sulfamoylbenzoyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
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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