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HJ5 : Summary
Code ![](/pdbe/static/images/help.png)
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HJ5
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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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[(1~{R})-1-[[(2~{S})-2-[[(2~{S})-1-azaniumyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]pent-4-ynyl]-oxidanyl-phosphoryl]-3-phenyl-propyl]azanium
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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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C24 H32 N3 O4 P
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Formal charge ![](/pdbe/static/images/help.png)
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2
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Molecular weight ![](/pdbe/static/images/help.png)
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457.502 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 |
[NH3+][CH](CCc1ccccc1)[P](O)(=O)C[CH](CC#C)C(=O)N[CH](Cc2ccccc2)C([NH3+])=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
C#CCC(CP(=O)(C(CCc1ccccc1)[NH3+])O)C(=O)NC(Cc2ccccc2)C(=O)[NH3+] |
Canonical SMILES
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CACTVS |
3.385 |
[NH3+][C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](CC#C)C(=O)N[C@@H](Cc2ccccc2)C([NH3+])=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C#CC[C@H](CP(=O)([C@H](CCc1ccccc1)[NH3+])O)C(=O)N[C@@H](Cc2ccccc2)C(=O)[NH3+] |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H30N3O4P/c1-2-9-20(17-32(30,31)22(25)15-14-18-10-5-3-6-11-18)24(29)27-21(23(26)28)16-19-12-7-4-8-13-19/h1,3-8,10-13,20-22H,9,14-17,25H2,(H2,26,28)(H,27,29)(H,30,31)/p+2/t20-,21+,22-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QCPJTEUURKCRNT-BHIFYINESA-P |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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64 (32 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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2018-12-07
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Last modified at ![](/pdbe/static/images/help.png)
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2019-04-05
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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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