SEQ2FUN

BioLiP

PDB CCD ID: OVZ
Number of entries in BioLiP: 1
Chemical formula: C25 H40 N6 O7 S
InChI: InChI=1S/C25H40N6O7S/c1-17(2)11-21(26)25(34)29-39(35,36)38-16-22-24(33)23(32)19(15-37-22)9-6-10-31-14-20(28-30-31)13-27-12-18-7-4-3-5-8-18/h3-5,7-8,14,17,19,21-24,27,32-33H,6,9-13,15-16,26H2,1-2H3,(H,29,34)/t19-,21+,22-,23+,24-/m1/s1
InChIKey: FOFGBZQNHMMVTL-MENZVKOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](CO1)CCCn2cc(nn2)CNCc3ccccc3)O)O)N
CACTVS 3.385CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CNCc3ccccc3)nn2)[C@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(CO1)CCCn2cc(nn2)CNCc3ccccc3)O)O)N
CACTVS 3.385CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1OC[CH](CCCn2cc(CNCc3ccccc3)nn2)[CH](O)[CH]1O
Name:[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-[[(phenylmethyl)amino]methyl]-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
ChEMBL: CHEMBL4871282
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).