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BioLiP

PDB CCD ID: EXE
Number of entries in BioLiP: 4
Chemical formula: C24 H31 F N4 O4 S
InChI: InChI=1S/C24H31FN4O4S/c1-13-20(34-12-27-13)16-8-6-15(7-9-16)10-26-22(32)19-18(25)17(31)11-29(19)23(33)21(24(3,4)5)28-14(2)30/h6-9,12,17-19,21,31H,10-11H2,1-5H3,(H,26,32)(H,28,30)/t17-,18+,19-,21+/m0/s1
InChIKey: MNNVXLLCYGGFOQ-YOUFYPILSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N[C@H](C(=O)N1C[C@H](O)[C@@H](F)[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C
OpenEye OEToolkits 2.0.6Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3[C@@H]([C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C)O)F
OpenEye OEToolkits 2.0.6Cc1c(scn1)c2ccc(cc2)CNC(=O)C3C(C(CN3C(=O)C(C(C)(C)C)NC(=O)C)O)F
CACTVS 3.385CC(=O)N[CH](C(=O)N1C[CH](O)[CH](F)[CH]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C
Name:(2~{R},3~{S},4~{S})-1-[(2~{S})-2-acetamido-3,3-dimethyl-butanoyl]-3-fluoranyl-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-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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