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CXN : Summary
Code
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CXN
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One-letter code
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X
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Molecule name
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CLOXACILLIN
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Synonyms
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[3-(O-CHLOROPHENYL)-5-METHYL-4-ISOXAZOLYL]PENICILLIN
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Systematic names
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Formula
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C19 H18 Cl N3 O5 S
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Formal charge
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0
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Molecular weight
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435.881 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)C3N4C(=O)C(NC(=O)c2c(onc2c1ccccc1Cl)C)C4SC3(C)C |
SMILES
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CACTVS |
3.341 |
Cc1onc(c2ccccc2Cl)c1C(=O)N[CH]3[CH]4SC(C)(C)[CH](N4C3=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(c(no1)c2ccccc2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(c(no1)c2ccccc2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O |
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IUPAC InChI | InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1 |
IUPAC InChI key | LQOLIRLGBULYKD-JKIFEVAISA-N |
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wwPDB Information |
Atom count
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47 (29 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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2000-08-10
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Last modified at
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2020-06-17
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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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