1E4

1-O-[3-(5-carboxypyridin-2-yl)-5-fluorophenyl]-6-O-[4-({[(5-carboxypyridin-2-yl)sulfanyl]acetyl}amino)-2-chloro-5-methoxyphenyl]-D-mannitol

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

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Chemical Details

Formal Charge0
Atom Count82
Chiral Atom Count4
Bond Count85
Aromatic Bond Count24
2D diagram of 1E4
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Chemical Component Summary

Name1-O-[3-(5-carboxypyridin-2-yl)-5-fluorophenyl]-6-O-[4-({[(5-carboxypyridin-2-yl)sulfanyl]acetyl}amino)-2-chloro-5-methoxyphenyl]-D-mannitol
Systematic Name (OpenEye OEToolkits)6-[3-[(2R,3R,4R,5R)-6-[4-[2-(5-carboxypyridin-2-yl)sulfanylethanoylamino]-2-chloranyl-5-methoxy-phenoxy]-2,3,4,5-tetrakis(oxidanyl)hexoxy]-5-fluoranyl-phenyl]pyridine-3-carboxylic acid
FormulaC33 H31 Cl F N3 O12 S
Molecular Weight748.129
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1ccc(nc1)c4cc(OCC(O)C(O)C(O)C(O)COc2c(Cl)cc(c(OC)c2)NC(=O)CSc3ncc(cc3)C(=O)O)cc(F)c4
SMILESCACTVS3.370COc1cc(OC[CH](O)[CH](O)[CH](O)[CH](O)COc2cc(F)cc(c2)c3ccc(cn3)C(O)=O)c(Cl)cc1NC(=O)CSc4ccc(cn4)C(O)=O
SMILESOpenEye OEToolkits1.7.6COc1cc(c(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl)OCC(C(C(C(COc3cc(cc(c3)F)c4ccc(cn4)C(=O)O)O)O)O)O
Canonical SMILESCACTVS3.370 COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(c2)c3ccc(cn3)C(O)=O)c(Cl)cc1NC(=O)CSc4ccc(cn4)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 COc1cc(c(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl)OC[C@H]([C@H]([C@@H]([C@@H](COc3cc(cc(c3)F)c4ccc(cn4)C(=O)O)O)O)O)O
InChIInChI1.03 InChI=1S/C33H31ClFN3O12S/c1-48-27-10-26(21(34)9-23(27)38-28(41)15-51-29-5-3-17(12-37-29)33(46)47)50-14-25(40)31(43)30(42)24(39)13-49-20-7-18(6-19(35)8-20)22-4-2-16(11-36-22)32(44)45/h2-12,24-25,30-31,39-40,42-43H,13-15H2,1H3,(H,38,41)(H,44,45)(H,46,47)/t24-,25-,30-,31-/m1/s1
InChIKeyInChI1.03 HTDBANWISVPXTR-KWINWIPXSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2316886
PubChem 70680601
ChEMBL CHEMBL2316886