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C6P : Summary
Code
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C6P
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One-letter code
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X
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Molecule name
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N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-CYSTEINE
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Synonyms
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4-((1-CARBOXY-2-THIOL-ETHYLAMINO)-METHYL)-3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM
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Systematic names
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Formula
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C11 H17 N2 O7 P S
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Formal charge
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0
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Molecular weight
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352.301 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CS |
SMILES
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CACTVS |
3.341 |
Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CS)C(O)=O)c1O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CS)C(=O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CS)C(O)=O)c1O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CS)C(=O)O)O |
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IUPAC InChI | InChI=1S/C11H17N2O7PS/c1-6-10(14)8(3-13-9(5-22)11(15)16)7(2-12-6)4-20-21(17,18)19/h2,9,13-14,22H,3-5H2,1H3,(H,15,16)(H2,17,18,19)/t9-/m0/s1 |
IUPAC InChI key | FPVGQJHHLSVHOT-VIFPVBQESA-N |
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wwPDB Information |
Atom count
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39 (22 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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2006-09-22
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Last modified at
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2021-03-01
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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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