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KE1 : Summary
Code ![](/pdbe/static/images/help.png)
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KE1
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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meropenem, bound form
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C17 H27 N3 O5 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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385.478 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C1(C)C(=C(NC1C(C=O)C(C)O)C(O)=O)SC2CNC(C2)C(N(C)C)=O |
SMILES
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CACTVS |
3.385 |
C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1C(NC(=C1SC2CC(NC2)C(=O)N(C)C)C(=O)O)C(C=O)C(C)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@H]2CN[C@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@@H]1[C@@H](NC(=C1S[C@@H]2C[C@@H](NC2)C(=O)N(C)C)C(=O)O)[C@H](C=O)[C@@H](C)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H27N3O5S/c1-8-13(11(7-21)9(2)22)19-14(17(24)25)15(8)26-10-5-12(18-6-10)16(23)20(3)4/h7-13,18-19,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10-,11-,12-,13-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DYQHXZPAIVAJRU-PCEBWVJKSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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53 (26 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2018-11-27
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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