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BioLiP

PDB CCD ID: E51
Number of entries in BioLiP: 3
Chemical formula: C26 H42 N2 O5 S
InChI: InChI=1S/C26H42N2O5S/c1-5-6-12-27-25(30)19(3)14-24(29)23-13-18(2)10-11-21-8-7-9-22(15-21)17-34(32,33)16-20(4)26(31)28-23/h7-9,15,18-20,23-24,29H,5-6,10-14,16-17H2,1-4H3,(H,27,30)(H,28,31)/t18-,19-,20-,23+,24+/m1/s1
InChIKey: RYVHNXNTYFQKLT-FSQPGOEKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCNC(=O)[C@H](C)C[C@@H]([C@@H]1C[C@@H](CCc2cccc(c2)CS(=O)(=O)C[C@H](C(=O)N1)C)C)O
CACTVS 3.385CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCc2cccc(C[S](=O)(=O)C[C@@H](C)C(=O)N1)c2
CACTVS 3.385CCCCNC(=O)[CH](C)C[CH](O)[CH]1C[CH](C)CCc2cccc(C[S](=O)(=O)C[CH](C)C(=O)N1)c2
ACDLabs 12.01C1S(Cc2cc(CCC(CC(NC(C1C)=O)C(O)CC(C)C(NCCCC)=O)C)ccc2)(=O)=O
OpenEye OEToolkits 2.0.6CCCCNC(=O)C(C)CC(C1CC(CCc2cccc(c2)CS(=O)(=O)CC(C(=O)N1)C)C)O
Name:(2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide
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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