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X93 : Summary
Code
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X93
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One-letter code
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X
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Molecule name
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TRANDOLAPRILAT
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Systematic names
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Formula
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C22 H30 N2 O5
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Formal charge
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0
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Molecular weight
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402.484 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)C(NC(C(=O)N1C(C(=O)O)CC2CCCCC12)C)CCc3ccccc3 |
SMILES
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CACTVS |
3.385 |
C[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N2[CH]3CCCC[CH]3C[CH]2C(O)=O |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C(=O)N1C2CCCCC2CC1C(=O)O)NC(CCc3ccccc3)C(=O)O |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C[C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)N[C@@H](CCc3ccccc3)C(=O)O |
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IUPAC InChI | InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/t14-,16+,17-,18-,19-/m0/s1 |
IUPAC InChI key | AHYHTSYNOHNUSH-HXFGRODQSA-N |
Has sub-components |
CLT
,
ALA
,
Q42
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wwPDB Information |
Atom count
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59 (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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2010-03-14
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Last modified at
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2015-11-24
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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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