Structural Complex
Chemical ID: R7H
IUPAC Name: (4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{S})-3-[[1-(2-ethoxyethyl)-1,2,3-triazol-4-yl]methylsulfanyl]-1,2-bis(oxidanyl)propyl]-4-oxidanyl-oxane-2-carboxylic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1[nH]nnc1CSCCC[C@H]1CCCCO1
InChI: InChI=1S/C11H19N3OS/c1-2-6-15-11(4-1)5-3-7-16-9-10-8-12-14-13-10/h8,11H,1-7,9H2,(H,12,13,14)/t11-/m1/s1
InChI Key: WHBTVSOHIVFHBN-LLVKDONJSA-N
Physiochemical Descriptor:
Formula: C18 H30 N4 O8 S
Molecular weight: 462.518
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 5
Rotatable Bonds: 17
Heavy Atoms: 31
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{S})-3-[[1-(2-ethoxyethyl)-1,2,3-triazol-4-yl]methylsulfanyl]-1,2-bis(oxidanyl)propyl]-4-oxidanyl-oxane-2-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C18H30N4O8S/c1-3-29-5-4-22-7-11(20-21-22)8-31-9-13(25)16(26)17-15(19-10(2)23)12(24)6-14(30-17)18(27)28/h7,12-17,24-26H,3-6,8-9H2,1-2H3,(H,19,23)(H,27,28)/t12-,13+,14-,15+,16+,17+/m0/s1
InChIKey InChI 1.03 AQJNARPQFNBHOK-KMIMBKNBSA-N
SMILES_CANONICAL CACTVS 3.385 CCOCCn1cc(CSC[C@@H](O)[C@@H](O)[C@@H]2O[C@@H](C[C@H](O)[C@H]2NC(C)=O)C(O)=O)nn1
SMILES CACTVS 3.385 CCOCCn1cc(CSC[CH](O)[CH](O)[CH]2O[CH](C[CH](O)[CH]2NC(C)=O)C(O)=O)nn1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCOCCn1cc(nn1)CSC[C@H]([C@H]([C@H]2[C@@H]([C@H](CC(O2)C(=O)O)O)NC(=O)C)O)O
SMILES OpenEye OEToolkits 2.0.7 CCOCCn1cc(nn1)CSCC(C(C2C(C(CC(O2)C(=O)O)O)NC(=O)C)O)O
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