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BioLiP Library

PDB CCD ID: YJ9
Number of entries in BioLiP: 2
Chemical formula: C26 H25 Cl F3 N3 O4 S
InChI: InChI=1S/C26H25ClF3N3O4S/c27-19-3-1-2-4-21(19)38(36,37)18-13-20(22(34)32-24(15-31)9-10-24)33(14-18)23(35)25(11-12-25)16-5-7-17(8-6-16)26(28,29)30/h1-8,15,18,20,31H,9-14H2,(H,32,34)/b31-15+/t18-,20+/m1/s1
InChIKey: ACNGWBKPMPBISI-UTGIELOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(c(c1)S(=O)(=O)C2CC(N(C2)C(=O)C3(CC3)c4ccc(cc4)C(F)(F)F)C(=O)NC5(CC5)C=N)Cl
CACTVS 3.370FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl
CACTVS 3.370FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)N3C[CH](C[CH]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl
OpenEye OEToolkits 1.7.2c1ccc(c(c1)S(=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C3(CC3)c4ccc(cc4)C(F)(F)F)C(=O)NC5(CC5)C=N)Cl
ACDLabs 12.01O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(cc3)C(F)(F)F)CC4)C5
Name:(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-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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