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BioLiP

PDB CCD ID: VH3
Number of entries in BioLiP: 4
Chemical formula: C28 H36 F2 N4 O5 S
InChI: InChI=1S/C28H36F2N4O5S/c1-14(17-10-19(29)18(11-21(17)39-6)22-15(2)31-13-40-22)32-24(36)20-9-16(35)12-34(20)25(37)23(27(3,4)5)33-26(38)28(30)7-8-28/h10-11,13-14,16,20,23,35H,7-9,12H2,1-6H3,(H,32,36)(H,33,38)/t14-,16+,20-,23+/m0/s1
InChIKey: PWPAOVSRKMPDRI-SKSOZTCFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2cc(c(cc2F)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)F)O)OC
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2cc(c(cc2F)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4(CC4)F)O)OC
CACTVS 3.385COc1cc(c(F)cc1[CH](C)NC(=O)[CH]2C[CH](O)CN2C(=O)[CH](NC(=O)C3(F)CC3)C(C)(C)C)c4scnc4C
CACTVS 3.385COc1cc(c(F)cc1[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)c4scnc4C
Name:(2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[5-fluoranyl-2-methoxy-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).
  • 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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