Structural Complex
Chemical ID: A1JML
IUPAC Name: (2~{S})-2-acetamido-5-oxidanylidene-5-[[(2~{S})-1-oxidanyl-1-oxidanylidene-3-[(2-oxidanyl-2-oxidanylidene-ethanethioyl)amino]propan-2-yl]amino]pentanoic acid
Formal Charge: 0
Type: non-polymer
Physiochemical Descriptor:
Formula: C12 H17 N3 O8 S
Molecular weight: 363.344
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 6
Rotatable Bonds: 10
Heavy Atoms: 24
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S})-2-acetamido-5-oxidanylidene-5-[[(2~{S})-1-oxidanyl-1-oxidanylidene-3-[(2-oxidanyl-2-oxidanylidene-ethanethioyl)amino]propan-2-yl]amino]pentanoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C12H17N3O8S/c1-5(16)14-6(10(18)19)2-3-8(17)15-7(11(20)21)4-13-9(24)12(22)23/h6-7H,2-4H2,1H3,(H,13,24)(H,14,16)(H,15,17)(H,18,19)(H,20,21)(H,22,23)/t6-,7-/m0/s1
InChIKey InChI 1.06 MQNKZXOWTYBERU-BQBZGAKWSA-N
SMILES_CANONICAL CACTVS 3.385 CC(=O)N[C@@H](CCC(=O)N[C@@H](CNC(=S)C(O)=O)C(O)=O)C(O)=O
SMILES CACTVS 3.385 CC(=O)N[CH](CCC(=O)N[CH](CNC(=S)C(O)=O)C(O)=O)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(=O)N[C@@H](CCC(=O)N[C@@H](CNC(=S)C(=O)O)C(=O)O)C(=O)O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NC(CCC(=O)NC(CNC(=S)C(=O)O)C(=O)O)C(=O)O
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