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O2E : Summary
Code ![](/pdbe/static/images/help.png)
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O2E
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One-letter code ![](/pdbe/static/images/help.png)
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S
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Molecule name ![](/pdbe/static/images/help.png)
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(2~{S},3~{R})-2-[(2~{S},3~{R})-1-[(2~{R})-2-azanyl-3-oxidanylidene-propoxy]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
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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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C25 H32 N4 O9 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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564.608 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH](O)[CH]([CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O)C(=O)OC[CH](N)C=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1C(C(=NC1C(C(C)O)C(=O)OCC(C=O)N)C(=O)O)SC2CC(NC2)C(=O)Nc3cccc(c3)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H](O)[C@H]([C@@H]1N=C([C@@H](S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O)C(=O)OC[C@@H](N)C=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@@H]1[C@@H](N=C(C1S[C@H]2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)[C@@H]([C@@H](C)O)C(=O)OC[C@H](C=O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C25H32N4O9S/c1-11-19(18(12(2)31)25(37)38-10-14(26)9-30)29-20(24(35)36)21(11)39-16-7-17(27-8-16)22(32)28-15-5-3-4-13(6-15)23(33)34/h3-6,9,11-12,14,16-19,21,27,31H,7-8,10,26H2,1-2H3,(H,28,32)(H,33,34)(H,35,36)/t11-,12-,14+,16+,17+,18-,19-,21+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PARUKYQAUVQKHU-OKSCULGPSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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71 (39 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Amino Acid
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Type description ![](/pdbe/static/images/help.png)
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L-peptide linking
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Type code ![](/pdbe/static/images/help.png)
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ATOMP
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Is modified ![](/pdbe/static/images/help.png)
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Yes
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Standard parent ![](/pdbe/static/images/help.png)
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SER
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Defined at ![](/pdbe/static/images/help.png)
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2020-01-21
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Last modified at ![](/pdbe/static/images/help.png)
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2021-01-29
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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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