1E6

6-({2-[(5-chloro-4-{[(2S)-2,3-dihydroxypropyl]oxy}-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid

Created: 2012-12-18
Last modified:  2013-01-18

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count1
Bond Count49
Aromatic Bond Count12
2D diagram of 1E6
Toggle HydrogenToggle Labels

Chemical Component Summary

Name6-({2-[(5-chloro-4-{[(2S)-2,3-dihydroxypropyl]oxy}-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)6-[2-[[4-[(2S)-2,3-bis(oxidanyl)propoxy]-5-chloranyl-2-methoxy-phenyl]amino]-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylic acid
FormulaC18 H19 Cl N2 O7 S
Molecular Weight442.871
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc1cc(c(OC)cc1OCC(O)CO)NC(=O)CSc2ncc(cc2)C(=O)O
SMILESCACTVS3.370COc1cc(OC[CH](O)CO)c(Cl)cc1NC(=O)CSc2ccc(cn2)C(O)=O
SMILESOpenEye OEToolkits1.7.6COc1cc(c(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl)OCC(CO)O
Canonical SMILESCACTVS3.370 COc1cc(OC[C@@H](O)CO)c(Cl)cc1NC(=O)CSc2ccc(cn2)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 COc1cc(c(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl)OC[C@H](CO)O
InChIInChI1.03 InChI=1S/C18H19ClN2O7S/c1-27-15-5-14(28-8-11(23)7-22)12(19)4-13(15)21-16(24)9-29-17-3-2-10(6-20-17)18(25)26/h2-6,11,22-23H,7-9H2,1H3,(H,21,24)(H,25,26)/t11-/m0/s1
InChIKeyInChI1.03 JUOFKXYNMCCWAA-NSHDSACASA-N

Related Resource References

Resource NameReference
PubChem 70680602