Structural Complex
Chemical ID: A1ANO
IUPAC Name: (2S,4S,5S,6S)-5-acetamido-6-[(1S,2S)-1-acetamido-2-hydroxypropyl]-2-[(2S)-2-carboxy-2-({[(prop-2-en-1-yl)oxy]carbonyl}amino)ethoxy]-4-hydroxyoxane-2-carboxylic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1CCOCC1
InChI: InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2
InChI Key: DHXVGJBLRPWPCS-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C20 H31 N3 O12
Molecular weight: 505.473
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 7
Rotatable Bonds: 17
Heavy Atoms: 35
Systematic name
Program Version Descriptor
ACDLabs 12.01 (2S,4S,5S,6S)-5-acetamido-6-[(1S,2S)-1-acetamido-2-hydroxypropyl]-2-[(2S)-2-carboxy-2-({[(prop-2-en-1-yl)oxy]carbonyl}amino)ethoxy]-4-hydroxyoxane-2-carboxylic acid (non-preferred name)
OpenEye OEToolkits 2.0.7 (2~{S},4~{S},5~{S},6~{S})-5-acetamido-6-[(1~{S},2~{S})-1-acetamido-2-oxidanyl-propyl]-4-oxidanyl-2-[(2~{S})-3-oxidanyl-3-oxidanylidene-2-(prop-2-enoxycarbonylamino)propoxy]oxane-2-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 CC(O)C(NC(C)=O)C1OC(OCC(NC(=O)OCC=C)C(=O)O)(CC(O)C1NC(C)=O)C(=O)O
InChI InChI 1.06 InChI=1S/C20H31N3O12/c1-5-6-33-19(32)23-12(17(28)29)8-34-20(18(30)31)7-13(27)15(22-11(4)26)16(35-20)14(9(2)24)21-10(3)25/h5,9,12-16,24,27H,1,6-8H2,2-4H3,(H,21,25)(H,22,26)(H,23,32)(H,28,29)(H,30,31)/t9-,12-,13-,14-,15-,16-,20-/m0/s1
InChIKey InChI 1.06 ANLGCWFIOOJMRV-WVZJQCNQSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H](O)[C@H](NC(C)=O)[C@@H]1O[C@](C[C@H](O)[C@@H]1NC(C)=O)(OC[C@H](NC(=O)OCC=C)C(O)=O)C(O)=O
SMILES CACTVS 3.385 C[CH](O)[CH](NC(C)=O)[CH]1O[C](C[CH](O)[CH]1NC(C)=O)(OC[CH](NC(=O)OCC=C)C(O)=O)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@@H]([C@@H]([C@H]1[C@H]([C@H](C[C@](O1)(C(=O)O)OC[C@@H](C(=O)O)NC(=O)OCC=C)O)NC(=O)C)NC(=O)C)O
SMILES OpenEye OEToolkits 2.0.7 CC(C(C1C(C(CC(O1)(C(=O)O)OCC(C(=O)O)NC(=O)OCC=C)O)NC(=O)C)NC(=O)C)O
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