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QGP : Summary
Code ![](/pdbe/static/images/help.png)
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QGP
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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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(2S)-2-amino-3-[2',4'-dichloro-4-hydroxy-5-(phosphonomethyl)biphenyl-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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C16 H16 Cl2 N O6 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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420.181 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 |
c2(c(CP(O)(=O)O)cc(c1c(cc(Cl)cc1)Cl)cc2CC(N)C(O)=O)O |
SMILES
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CACTVS |
3.385 |
N[CH](Cc1cc(cc(C[P](O)(O)=O)c1O)c2ccc(Cl)cc2Cl)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(c(cc1Cl)Cl)c2cc(c(c(c2)CP(=O)(O)O)O)CC(C(=O)O)N |
Canonical SMILES
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CACTVS |
3.385 |
N[C@@H](Cc1cc(cc(C[P](O)(O)=O)c1O)c2ccc(Cl)cc2Cl)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(c(cc1Cl)Cl)c2cc(c(c(c2)CP(=O)(O)O)O)C[C@@H](C(=O)O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H16Cl2NO6P/c17-11-1-2-12(13(18)6-11)8-3-9(5-14(19)16(21)22)15(20)10(4-8)7-26(23,24)25/h1-4,6,14,20H,5,7,19H2,(H,21,22)(H2,23,24,25)/t14-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NYZFUZCCDOSQBG-AWEZNQCLSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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42 (26 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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2019-10-29
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Last modified at ![](/pdbe/static/images/help.png)
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2020-07-10
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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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