6QR

(2~{S},3~{R},4~{R})-4-(1~{H}-indol-3-ylsulfanyl)-3-methyl-2-[(2~{S},3~{S})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid

Created: 2016-05-25
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count5
Bond Count47
Aromatic Bond Count10
2D diagram of 6QR
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Chemical Component Summary

Name(2~{S},3~{R},4~{R})-4-(1~{H}-indol-3-ylsulfanyl)-3-methyl-2-[(2~{S},3~{S})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2~{S},3~{R},4~{R})-4-(1~{H}-indol-3-ylsulfanyl)-3-methyl-2-[(2~{S},3~{S})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
FormulaC18 H20 N2 O4 S
Molecular Weight360.427
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH](O)[CH](C=O)[CH]1N=C([CH](Sc2c[nH]c3ccccc23)[CH]1C)C(O)=O
SMILESOpenEye OEToolkits2.0.5CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)Sc2c[nH]c3c2cccc3
Canonical SMILESCACTVS3.385 C[C@H](O)[C@@H](C=O)[C@@H]1N=C([C@H](Sc2c[nH]c3ccccc23)[C@@H]1C)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.5 C[C@H]1[C@H](C(=N[C@H]1[C@H](C=O)[C@H](C)O)C(=O)O)Sc2c[nH]c3c2cccc3
InChIInChI1.03 InChI=1S/C18H20N2O4S/c1-9-15(12(8-21)10(2)22)20-16(18(23)24)17(9)25-14-7-19-13-6-4-3-5-11(13)14/h3-10,12,15,17,19,22H,1-2H3,(H,23,24)/t9-,10+,12-,15-,17-/m1/s1
InChIKeyInChI1.03 AXGRCXYYLJVWGE-PQRHUAHCSA-N

Related Resource References

Resource NameReference
PubChem 137348512