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CIL : Summary
Code
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CIL
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One-letter code
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X
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Molecule name
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CILASTATIN
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Systematic names
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Formula
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C16 H26 N2 O5 S
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Formal charge
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0
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Molecular weight
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358.453 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(N\C(=C/CCCCSCC(C(=O)O)N)C(=O)O)C1CC1(C)C |
SMILES
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CACTVS |
3.385 |
CC1(C)C[CH]1C(=O)NC(=CCCCCSCC(N)C(O)=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.5 |
CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)O)C |
Canonical SMILES
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CACTVS |
3.385 |
CC1(C)C[C@@H]1C(=O)N\C(=C/CCCCSCC(N)C(O)=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.5 |
CC1(C[C@@H]1C(=O)N/C(=C\CCCCSCC(C(=O)O)N)/C(=O)O)C |
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IUPAC InChI | InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11?/m1/s1 |
IUPAC InChI key | DHSUYTOATWAVLW-MSSAFCDDSA-N |
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wwPDB Information |
Atom count
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50 (24 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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2002-02-06
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Last modified at
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2012-01-05
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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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