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BioLiP

PDB CCD ID: QTW
Number of entries in BioLiP: 1
Chemical formula: C25 H38 N6 O8 S
InChI: InChI=1S/C25H38N6O8S/c1-16(2)11-20(26)25(35)29-40(36,37)39-15-21-23(33)22(32)18(14-38-21)9-6-10-31-13-19(28-30-31)12-27-24(34)17-7-4-3-5-8-17/h3-5,7-8,13,16,18,20-23,32-33H,6,9-12,14-15,26H2,1-2H3,(H,27,34)(H,29,35)/t18-,20+,21-,22+,23-/m1/s1
InChIKey: DTPWNCFCVLJKIS-ZADIZFFCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CNC(=O)c3ccccc3)nn2)[C@H](O)[C@@H]1O
CACTVS 3.385CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1OC[CH](CCCn2cc(CNC(=O)c3ccccc3)nn2)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(CO1)CCCn2cc(nn2)CNC(=O)c3ccccc3)O)O)N
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)CNC(=O)c3ccccc3)O)O)N
Name:[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-[(~{E})-phenylcarbonyliminomethyl]-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
ChEMBL: CHEMBL4852287
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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