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TAC : Summary
Code
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TAC
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One-letter code
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X
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Molecule name
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TETRACYCLINE
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Systematic names
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Formula
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C22 H24 N2 O8
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Formal charge
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0
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Molecular weight
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444.435 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)C1CC2C(O)(c4cccc(O)c34)C)C(=O)N |
SMILES
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CACTVS |
3.341 |
CN(C)[CH]1[CH]2C[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 |
1.5.0 |
CC1(c2cccc(c2C(=O)C3=C(C4(C(CC31)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
CN(C)[C@H]1[C@@H]2C[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 |
1.5.0 |
C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O |
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IUPAC InChI | InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 |
IUPAC InChI key | OFVLGDICTFRJMM-WESIUVDSSA-N |
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wwPDB Information |
Atom count
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56 (32 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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1999-07-08
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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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