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YQK : Summary
Code ![](/pdbe/static/images/help.png)
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YQK
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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~{E})-2-[(~{Z})-[2-methyl-3-oxidanyl-5-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]-1~{H}-pyridin-4-ylidene]methyl]imino-3-[(3~{S})-3-oxidanyl-2-oxidanylidene-1~{H}-indol-3-yl]propanoic 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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C19 H20 N3 O9 P
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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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465.351 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 |
O=P(O)(O)OCC/1=CNC(C)=C(O)C\1=C\N=C(/CC1(O)c2ccccc2NC1=O)C(=O)O |
SMILES
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CACTVS |
3.385 |
CC1=C(O)C(=CN=C(C[C]2(O)C(=O)Nc3ccccc23)C(O)=O)C(=CN1)CO[P](O)(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1=C(C(=CN=C(CC2(c3ccccc3NC2=O)O)C(=O)O)C(=CN1)COP(=O)(O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
CC1=C(O)C(=C\N=C(C[C@@]2(O)C(=O)Nc3ccccc23)C(O)=O)/C(=CN1)CO[P](O)(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1=C(/C(=C\N=C(/C[C@@]2(c3ccccc3NC2=O)O)\C(=O)O)/C(=CN1)COP(=O)(O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H20N3O9P/c1-10-16(23)12(11(7-20-10)9-31-32(28,29)30)8-21-15(17(24)25)6-19(27)13-4-2-3-5-14(13)22-18(19)26/h2-5,7-8,20,23,27H,6,9H2,1H3,(H,22,26)(H,24,25)(H2,28,29,30)/b12-8-,21-15+/t19-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MNDDBLQWOZGYHE-LDSSDFKRSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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52 (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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2023-12-11
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Last modified at ![](/pdbe/static/images/help.png)
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2023-12-15
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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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