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1OG : Summary
Code
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1OG
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One-letter code
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X
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Molecule name
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7-alkylidenecephalosporin DCM-1-10, bound form
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Systematic names
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Formula
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C16 H21 N O9 S
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Formal charge
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0
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Molecular weight
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403.404 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=S1(=O)C(C(=O)OC(C)(C)C)C(C=NC(=C(C1)COC(=O)C)C(=O)O)C=O |
SMILES
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CACTVS |
3.370 |
CC(=O)OCC1=C(N=C[CH](C=O)[CH](C(=O)OC(C)(C)C)[S](=O)(=O)C1)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(=O)OCC1=C(N=CC(C(S(=O)(=O)C1)C(=O)OC(C)(C)C)C=O)C(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
CC(=O)OCC/1=C(/N=C[C@@H](C=O)[C@H](C(=O)OC(C)(C)C)[S](=O)(=O)C/1)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(=O)OC/C/1=C(/N=C\[C@H]([C@@H](S(=O)(=O)C1)C(=O)OC(C)(C)C)C=O)\C(=O)O |
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IUPAC InChI | InChI=1S/C16H21NO9S/c1-9(19)25-7-11-8-27(23,24)13(15(22)26-16(2,3)4)10(6-18)5-17-12(11)14(20)21/h5-6,10,13H,7-8H2,1-4H3,(H,20,21)/b12-11-,17-5-/t10-,13+/m0/s1 |
IUPAC InChI key | YIHDWMIOGFYWHU-GNOJNHLBSA-N |
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wwPDB Information |
Atom count
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48 (27 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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2013-04-11
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Last modified at
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2024-09-27
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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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