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BioLiP

PDB CCD ID: OV8
Number of entries in BioLiP: 1
Chemical formula: C18 H34 N6 O7 S
InChI: InChI=1S/C18H34N6O7S/c1-11(2)6-14(20)18(27)22-32(28,29)31-10-15-17(26)16(25)12(9-30-15)4-3-5-24-8-13(7-19)21-23-24/h8,11-12,14-17,25-26H,3-7,9-10,19-20H2,1-2H3,(H,22,27)/t12-,14+,15-,16+,17-/m1/s1
InChIKey: CBXGRYCGMRFRFP-LMLQULGWSA-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)CN)O)O)N
CACTVS 3.385CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1OC[CH](CCCn2cc(CN)nn2)[CH](O)[CH]1O
CACTVS 3.385CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CN)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)CN)O)O)N
Name:[(2~{R},3~{S},4~{S},5~{R})-5-[3-[4-(aminomethyl)-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: CHEMBL4871079
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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