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HSA : Summary
Code
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HSA
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One-letter code
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X
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Molecule name
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PHOSPHORIC ACID MONO-[2-AMINO-3-(3H-IMIDAZOL-4-YL)-PROPYL]ESTER
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Systematic names
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Formula
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C6 H12 N3 O4 P
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Formal charge
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0
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Molecular weight
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221.151 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=P(O)(O)OCC(N)Cc1ncnc1 |
SMILES
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CACTVS |
3.341 |
N[CH](CO[P](O)(O)=O)Cc1c[nH]cn1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1c(nc[nH]1)CC(COP(=O)(O)O)N |
Canonical SMILES
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CACTVS |
3.341 |
N[C@H](CO[P](O)(O)=O)Cc1c[nH]cn1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1c(nc[nH]1)CC(COP(=O)(O)O)N |
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IUPAC InChI | InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/t5-/m0/s1 |
IUPAC InChI key | CWNDERHTHMWBSI-YFKPBYRVSA-N |
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wwPDB Information |
Atom count
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26 (14 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2000-12-11
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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