9QJ

(1S,3S,4E)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid

Created: 2017-05-26
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count2
Bond Count44
Aromatic Bond Count6
2D diagram of 9QJ
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Chemical Component Summary

Name(1S,3S,4E)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid
Systematic Name (OpenEye OEToolkits)(1~{S},4~{S})-3-azanylidene-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl]cyclopentane-1-carboxylic acid
FormulaC14 H19 N2 O7 P
Molecular Weight358.284
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(c1c(O)c(C)ncc1COP(O)(O)=O)C2\C(=N)CC(C2)C(O)=O
SMILESCACTVS3.385Cc1ncc(CO[P](O)(O)=O)c(C[CH]2C[CH](CC2=N)C(O)=O)c1O
SMILESOpenEye OEToolkits2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CC2CC(CC2=N)C(=O)O)O
Canonical SMILESCACTVS3.385 Cc1ncc(CO[P](O)(O)=O)c(C[C@@H]2C[C@@H](CC2=N)C(O)=O)c1O
Canonical SMILESOpenEye OEToolkits2.0.6 [H]/N=C/1\C[C@H](C[C@H]1Cc2c(cnc(c2O)C)COP(=O)(O)O)C(=O)O
InChIInChI1.03 InChI=1S/C14H19N2O7P/c1-7-13(17)11(10(5-16-7)6-23-24(20,21)22)3-8-2-9(14(18)19)4-12(8)15/h5,8-9,15,17H,2-4,6H2,1H3,(H,18,19)(H2,20,21,22)/b15-12+/t8-,9-/m0/s1
InChIKeyInChI1.03 CTOWFYUCLIAQOJ-QEPOKVMRSA-N