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BioLiP

PDB CCD ID: OVW
Number of entries in BioLiP: 1
Chemical formula: C25 H47 N5 O7 S
InChI: InChI=1S/C25H47N5O7S/c1-4-5-6-7-8-9-12-20-15-30(29-27-20)13-10-11-19-16-36-22(24(32)23(19)31)17-37-38(34,35)28-25(33)21(26)14-18(2)3/h15,18-19,21-24,31-32H,4-14,16-17,26H2,1-3H3,(H,28,33)/t19-,21+,22-,23+,24-/m1/s1
InChIKey: KJHVCACMAXYEPW-MENZVKOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCc1cn(nn1)CCCC2COC(C(C2O)O)COS(=O)(=O)NC(=O)C(CC(C)C)N
CACTVS 3.385CCCCCCCCc1cn(CCC[CH]2CO[CH](CO[S](=O)(=O)NC(=O)[CH](N)CC(C)C)[CH](O)[CH]2O)nn1
CACTVS 3.385CCCCCCCCc1cn(CCC[C@@H]2CO[C@H](CO[S](=O)(=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H]2O)nn1
OpenEye OEToolkits 2.0.7CCCCCCCCc1cn(nn1)CCC[C@@H]2CO[C@@H]([C@H]([C@H]2O)O)COS(=O)(=O)NC(=O)[C@H](CC(C)C)N
Name:[(2~{R},3~{S},4~{S},5~{R})-5-[3-(4-octyl-1,2,3-triazol-1-yl)propyl]-3,4-bis(oxidanyl)oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
ChEMBL: CHEMBL4867227
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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