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0RV : Summary
Code
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0RV
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One-letter code
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X
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Molecule name
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(2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-2H-pyrro
le-5-carboxylic acid
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Synonyms
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Meropenem, hydroxylated form
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Systematic names
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Formula
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C17 H25 N3 O6 S
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Formal charge
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0
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Molecular weight
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399.462 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)C(C(O)C)C2N=C(C(SC1CC(C(=O)N(C)C)NC1)=C2C)C(=O)O |
SMILES
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CACTVS |
3.370 |
C[CH](O)[CH]([CH]1N=C(C(O)=O)C(=C1C)S[CH]2CN[CH](C2)C(=O)N(C)C)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC1=C(C(=NC1C(C(C)O)C(=O)O)C(=O)O)SC2CC(NC2)C(=O)N(C)C |
Canonical SMILES
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CACTVS |
3.370 |
C[C@@H](O)[C@H]([C@@H]1N=C(C(O)=O)C(=C1C)S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC1=C(C(=N[C@H]1[C@@H]([C@@H](C)O)C(=O)O)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)N(C)C |
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IUPAC InChI | InChI=1S/C17H25N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h8-12,18,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t8-,9+,10+,11-,12-/m1/s1 |
IUPAC InChI key | AGLQJULLKPLWOW-YBXAARCKSA-N |
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wwPDB Information |
Atom count
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52 (27 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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2012-05-10
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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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