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CTC : Summary
Code
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CTC
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One-letter code
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X
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Molecule name
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7-CHLOROTETRACYCLINE
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Systematic names
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Formula
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C22 H23 Cl N2 O8
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Formal charge
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0
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Molecular weight
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478.88 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Clc1c4c(c(O)cc1)C(=O)C3=C(O)C2(O)C(=O)C(=C(O)C(N(C)C)C2CC3C4(O)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)ccc(Cl)c4[C]3(C)O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1(c2c(ccc(c2C(=O)C3=C(C4(C(CC31)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)Cl)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)ccc(Cl)c4[C@@]3(C)O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@]1(c2c(ccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)Cl)O |
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IUPAC InChI | InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1 |
IUPAC InChI key | CYDMQBQPVICBEU-XRNKAMNCSA-N |
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wwPDB Information |
Atom count
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56 (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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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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