LD0

(2R,4S,5R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-(sulfanylmethyl)-1,3-thiazinane-4-carboxylic acid

Created: 2022-03-01
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count4
Bond Count47
Aromatic Bond Count5
2D diagram of LD0
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Chemical Component Summary

Name(2R,4S,5R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-(sulfanylmethyl)-1,3-thiazinane-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2~{R},5~{R})-2-[(1~{R})-1-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanylidene-ethyl]-5-(sulfanylmethyl)-1,3-thiazinane-4-carboxylic acid
FormulaC14 H19 N5 O5 S3
Molecular Weight433.526
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01SCC1CSC(NC1C(=O)O)C(C=O)NC(=O)C(=N\OC)/c1csc(N)n1
SMILESCACTVS3.385CON=C(C(=O)N[CH](C=O)[CH]1N[CH]([CH](CS)CS1)C(O)=O)c2csc(N)n2
SMILESOpenEye OEToolkits2.0.7CON=C(c1csc(n1)N)C(=O)NC(C=O)C2NC(C(CS2)CS)C(=O)O
Canonical SMILESCACTVS3.385 CO/N=C(C(=O)N[C@H](C=O)[C@@H]1N[C@@H]([C@H](CS)CS1)C(O)=O)/c2csc(N)n2
Canonical SMILESOpenEye OEToolkits2.0.7 CO/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@@H]2NC([C@@H](CS2)CS)C(=O)O
InChIInChI1.03 InChI=1S/C14H19N5O5S3/c1-24-19-10(8-5-27-14(15)17-8)11(21)16-7(2-20)12-18-9(13(22)23)6(3-25)4-26-12/h2,5-7,9,12,18,25H,3-4H2,1H3,(H2,15,17)(H,16,21)(H,22,23)/b19-10-/t6-,7-,9+,12-/m1/s1
InChIKeyInChI1.03 KKQVBXSQHHBKNE-AZYSTIKISA-N