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BioLiP Library

PDB CCD ID: OW5
Number of entries in BioLiP: 1
Chemical formula: C28 H45 N5 O7 S
InChI: InChI=1S/C28H45N5O7S/c1-4-5-6-8-20-10-12-21(13-11-20)24-16-33(32-30-24)14-7-9-22-17-39-25(27(35)26(22)34)18-40-41(37,38)31-28(36)23(29)15-19(2)3/h10-13,16,19,22-23,25-27,34-35H,4-9,14-15,17-18,29H2,1-3H3,(H,31,36)/t22-,23+,25-,26+,27-/m1/s1
InChIKey: APPGUXVTRIHQDP-GVPWJHIJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCc1ccc(cc1)c2cn(nn2)CCCC3COC(C(C3O)O)COS(=O)(=O)NC(=O)C(CC(C)C)N
OpenEye OEToolkits 2.0.7CCCCCc1ccc(cc1)c2cn(nn2)CCC[C@@H]3CO[C@@H]([C@H]([C@H]3O)O)COS(=O)(=O)NC(=O)[C@H](CC(C)C)N
CACTVS 3.385CCCCCc1ccc(cc1)c2cn(CCC[C@@H]3CO[C@H](CO[S](=O)(=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H]3O)nn2
CACTVS 3.385CCCCCc1ccc(cc1)c2cn(CCC[CH]3CO[CH](CO[S](=O)(=O)NC(=O)[CH](N)CC(C)C)[CH](O)[CH]3O)nn2
Name:[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-(4-pentylphenyl)-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
ChEMBL: CHEMBL4869028
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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