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D16 : Summary
Code
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D16
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One-letter code
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X
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Molecule name
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TOMUDEX
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Synonyms
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ZD1694
Raltitrexed
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Systematic names
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Formula
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C21 H22 N4 O6 S
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Formal charge
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0
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Molecular weight
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458.488 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(c3sc(N(C)Cc2ccc1NC(=NC(=O)c1c2)C)cc3)NC(C(=O)O)CCC(=O)O |
SMILES
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CACTVS |
3.370 |
CN(Cc1ccc2NC(=NC(=O)c2c1)C)c3sc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC1=NC(=O)c2cc(ccc2N1)CN(C)c3ccc(s3)C(=O)NC(CCC(=O)O)C(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
CN(Cc1ccc2NC(=NC(=O)c2c1)C)c3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC1=NC(=O)c2cc(ccc2N1)CN(C)c3ccc(s3)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
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IUPAC InChI | InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 |
IUPAC InChI key | IVTVGDXNLFLDRM-HNNXBMFYSA-N |
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wwPDB Information |
Atom count
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54 (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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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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