C6P

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Summary

Name:N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-CYSTEINE
Synonyms:4-((1-CARBOXY-2-THIOL-ETHYLAMINO)-METHYL)-3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM
Formula:C11 H17 N2 O7 P S
Formal charge:0
Molecular weight:352.301 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-cysteine
OpenEye OEToolkits1.5.0(2R)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-sulfanyl-propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CS
SMILES_CANONICALCACTVS3.341Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CS)C(O)=O)c1O
SMILESCACTVS3.341Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CS)C(O)=O)c1O
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CS)C(=O)O)O
SMILESOpenEye OEToolkits1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CS)C(=O)O)O
InChIInChI1.03InChI=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
InChIKeyInChI1.03FPVGQJHHLSVHOT-VIFPVBQESA-N
167518
PDB entries from 2020-08-12