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MIJ : Summary
Code ![](/pdbe/static/images/help.png)
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MIJ
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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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(2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[2-oxidanylidene-3-(2-phenylethanoylamino)pyridin-1-yl]propanoyl]amino]-~{N}-methyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butanamide
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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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C28 H35 N5 O6
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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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537.607 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 |
CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)N3C=CC=C(NC(=O)Cc4ccccc4)C3=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CNC(=O)C(C(CC1CCNC1=O)NC(=O)C(CC2CC2)N3C=CC=C(C3=O)NC(=O)Cc4ccccc4)O |
Canonical SMILES
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CACTVS |
3.385 |
CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=CC=C(NC(=O)Cc4ccccc4)C3=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CNC(=O)[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=CC=C(C3=O)NC(=O)Cc4ccccc4)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C28H35N5O6/c1-29-27(38)24(35)21(16-19-11-12-30-25(19)36)32-26(37)22(14-18-9-10-18)33-13-5-8-20(28(33)39)31-23(34)15-17-6-3-2-4-7-17/h2-8,13,18-19,21-22,24,35H,9-12,14-16H2,1H3,(H,29,38)(H,30,36)(H,31,34)(H,32,37)/t19-,21-,22-,24+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QZDBNMWKNRLEHS-NRTAZHGZSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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74 (39 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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2022-07-27
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Last modified at ![](/pdbe/static/images/help.png)
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2023-09-23
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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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