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BioLiP

PDB CCD ID: VYQ
Number of entries in BioLiP: 4
Chemical formula: C28 H37 F N4 O4 S
InChI: InChI=1S/C28H37FN4O4S/c1-15-11-18(22-17(3)30-14-38-22)7-8-20(15)16(2)31-24(35)21-12-19(34)13-33(21)25(36)23(27(4,5)6)32-26(37)28(29)9-10-28/h7-8,11,14,16,19,21,23,34H,9-10,12-13H2,1-6H3,(H,31,35)(H,32,37)/t16-,19+,21-,23+/m0/s1
InChIKey: NBHYPBDUODSQHJ-DTPUHQDNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH](NC(=O)C2(F)CC2)C(C)(C)C)c3ccc(cc3C)c4scnc4C
OpenEye OEToolkits 2.0.7Cc1cc(ccc1[C@H](C)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)C3(CC3)F)O)c4c(ncs4)C
CACTVS 3.385C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c3ccc(cc3C)c4scnc4C
OpenEye OEToolkits 2.0.7Cc1cc(ccc1C(C)NC(=O)C2CC(CN2C(=O)C(C(C)(C)C)NC(=O)C3(CC3)F)O)c4c(ncs4)C
Name:(2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-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)(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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