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P1C : Summary
Code
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P1C
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One-letter code
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X
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Molecule name
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DEACETOXYCEPHALOSPORIN-C
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Systematic names
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Formula
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C14 H19 N3 O6 S
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Formal charge
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0
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Molecular weight
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357.382 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C2N1C(=C(CSC1C2NC(=O)CCCC(C(=O)O)N)C)C(=O)O |
SMILES
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CACTVS |
3.341 |
CC1=C(N2[CH](SC1)[CH](NC(=O)CCC[CH](N)C(O)=O)C2=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
CC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O |
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IUPAC InChI | InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12-/m1/s1 |
IUPAC InChI key | NNQIJOYQWYKBOW-JWKOBGCHSA-N |
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wwPDB Information |
Atom count
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43 (24 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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2003-09-17
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Last modified at
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2011-06-04
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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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