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X1E : Summary
Code
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X1E
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One-letter code
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X
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Molecule name
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(2S,5R,6R)-6-AMINO-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID
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Synonyms
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6-AMINOPENICILLANIC ACID
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Systematic names
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Formula
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C8 H12 N2 O3 S
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Formal charge
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0
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Molecular weight
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216.257 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)C1N2C(=O)C(N)C2SC1(C)C |
SMILES
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CACTVS |
3.352 |
CC1(C)S[CH]2[CH](N)C(=O)N2[CH]1C(O)=O |
SMILES
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OpenEye OEToolkits |
1.6.1 |
CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C |
Canonical SMILES
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CACTVS |
3.352 |
CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C |
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IUPAC InChI | InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1 |
IUPAC InChI key | NGHVIOIJCVXTGV-ALEPSDHESA-N |
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wwPDB Information |
Atom count
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26 (14 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2009-12-23
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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