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BioLiP

PDB CCD ID: QE9
Number of entries in BioLiP: 4
Chemical formula: C28 H36 N4 O6 S
InChI: InChI=1S/C28H36N4O6S/c1-16(2)25(24-10-17(3)31-38-24)28(35)32-14-21(33)12-22(32)27(34)29-13-20-7-6-19(26-18(4)30-15-39-26)11-23(20)37-9-8-36-5/h6-7,10-11,15-16,21-22,25,33H,8-9,12-14H2,1-5H3,(H,29,34)/t21-,22+,25-/m1/s1
InChIKey: WWEGKLBXPISXSU-OTNCWRBYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3OCCOC)c4c(ncs4)C)O
CACTVS 3.385COCCOc1cc(ccc1CNC(=O)[CH]2C[CH](O)CN2C(=O)[CH](C(C)C)c3onc(C)c3)c4scnc4C
CACTVS 3.385COCCOc1cc(ccc1CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)c3onc(C)c3)c4scnc4C
OpenEye OEToolkits 3.1.0.0Cc1cc(on1)C(C(C)C)C(=O)N2CC(CC2C(=O)NCc3ccc(cc3OCCOC)c4c(ncs4)C)O
Name:(2~{S},4~{R})-~{N}-[[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-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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