BY3

(E)-3-[(3S)-3-chloro-2-oxo-2,3-dihydro-1H-indol-3-yl]-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-alanine

Created:2023-04-24
Last modified:  2023-08-23

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count2
Bond Count53
Aromatic Bond Count12
2D diagram of BY3
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Chemical Component Summary

Name(E)-3-[(3S)-3-chloro-2-oxo-2,3-dihydro-1H-indol-3-yl]-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-alanine
Systematic Name (OpenEye OEToolkits)3-[(3~{S})-3-chloranyl-2-oxidanylidene-1~{H}-indol-3-yl]-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid
FormulaC19 H19 Cl N3 O8 P
Molecular Weight483.796
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=P(O)(O)OCc1cnc(C)c(O)c1/C=N/C(CC1(Cl)c2ccccc2NC1=O)C(=O)O
SMILESCACTVS3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](C[C]2(Cl)C(=O)Nc3ccccc23)C(O)=O)c1O
SMILESOpenEye OEToolkits2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CC2(c3ccccc3NC2=O)Cl)C(=O)O)O
Canonical SMILESCACTVS3.385 Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](C[C@@]2(Cl)C(=O)Nc3ccccc23)C(O)=O)c1O
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(C[C@@]2(c3ccccc3NC2=O)Cl)C(=O)O)O
InChIInChI1.06 InChI=1S/C19H19ClN3O8P/c1-10-16(24)12(11(7-21-10)9-31-32(28,29)30)8-22-15(17(25)26)6-19(20)13-4-2-3-5-14(13)23-18(19)27/h2-5,7-8,15,24H,6,9H2,1H3,(H,23,27)(H,25,26)(H2,28,29,30)/b22-8+/t15-,19-/m0/s1
InChIKeyInChI1.06 BXXCZCGSFDLCHB-ABVQHWRVSA-N