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OTC : Summary
Code
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OTC
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One-letter code
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X
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Molecule name
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OXYTETRACYCLINE
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Systematic names
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Formula
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C22 H24 N2 O9
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Formal charge
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0
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Molecular weight
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460.434 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C3C2=C(O)C1(O)C(=O)C(=C(O)C(N(C)C)C1C(O)C2C(O)(c4cccc(O)c34)C)C(=O)N |
SMILES
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CACTVS |
3.352 |
CN(C)[CH]1[CH]2[CH](O)[CH]3C(=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)cccc4[C]3(C)O |
SMILES
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OpenEye OEToolkits |
1.6.1 |
CC1(c2cccc(c2C(=O)C3=C(C4(C(C(C31)O)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O |
Canonical SMILES
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CACTVS |
3.352 |
CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)cccc4[C@@]3(C)O |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H]([C@H]([C@@H]31)O)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O |
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IUPAC InChI | InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 |
IUPAC InChI key | IWVCMVBTMGNXQD-PXOLEDIWSA-N |
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wwPDB Information |
Atom count
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57 (33 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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2010-08-30
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Last modified at
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2011-09-02
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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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