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BioLiP

PDB CCD ID: QFR
Number of entries in BioLiP: 4
Chemical formula: C26 H31 N5 O4 S
InChI: InChI=1S/C26H31N5O4S/c1-14(2)22(21-10-15(3)29-34-21)25(33)31-12-19(32)11-20(31)24-28-26(5,35-30-24)18-8-6-17(7-9-18)23-16(4)27-13-36-23/h6-10,13-14,19-20,22,32H,11-12H2,1-5H3,(H,28,30)/t19-,20+,22-,26-/m1/s1
InChIKey: SJWOQSNEWHFLAZ-RVNGOIKDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C2=NO[C@@](C)(N2)c3ccc(cc3)c4scnc4C)c5onc(C)c5
CACTVS 3.385CC(C)[CH](C(=O)N1C[CH](O)C[CH]1C2=NO[C](C)(N2)c3ccc(cc3)c4scnc4C)c5onc(C)c5
OpenEye OEToolkits 3.1.0.0Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@@H](C[C@H]2C3=NO[C@](N3)(C)c4ccc(cc4)c5c(ncs5)C)O
OpenEye OEToolkits 3.1.0.0Cc1cc(on1)C(C(C)C)C(=O)N2CC(CC2C3=NOC(N3)(C)c4ccc(cc4)c5c(ncs5)C)O
Name:(2~{R})-3-methyl-1-[(2~{S},4~{R})-2-[(5~{R})-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-4~{H}-1,2,4-oxadiazol-3-yl]-4-oxidanyl-pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
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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