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BioLiP

PDB CCD ID: MG2
Number of entries in BioLiP: 1
Chemical formula: C16 H18 F3 N3 O3 S
InChI: InChI=1S/C16H18F3N3O3S/c17-16(18,19)11-3-1-2-4-13(11)26(24,25)10-7-12(21-8-10)14(23)22-15(9-20)5-6-15/h1-4,9-10,12,20-21H,5-8H2,(H,22,23)/b20-9+/t10-,12+/m1/s1
InChIKey: WIKZXNNJWQPKLI-FGAGOUGJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2[H]/N=C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2)S(=O)(=O)c3ccccc3C(F)(F)F
CACTVS 3.385FC(F)(F)c1ccccc1[S](=O)(=O)[C@H]2CN[C@@H](C2)C(=O)NC3(CC3)C=N
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(F)(F)F)S(=O)(=O)C2CC(NC2)C(=O)NC3(CC3)C=N
CACTVS 3.385FC(F)(F)c1ccccc1[S](=O)(=O)[CH]2CN[CH](C2)C(=O)NC3(CC3)C=N
ACDLabs 12.01O=C(NC1(C=[N@H])CC1)C3NCC(S(=O)(=O)c2ccccc2C(F)(F)F)C3
Name:(2S,4R)-N-[1-(iminomethyl)cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonyl-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).
  • 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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