S1Y

[(2S,3R)-1-{[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl}-2-formylpyrrolidin-3-yl]sulfamic acid

Created: 2011-05-17
Last modified:  2024-09-27

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count3
Bond Count53
Aromatic Bond Count0
2D diagram of S1Y
Toggle HydrogenToggle Labels

Chemical Component Summary

Name[(2S,3R)-1-{[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl}-2-formylpyrrolidin-3-yl]sulfamic acid
Systematic Name (OpenEye OEToolkits)[(2S,3R)-1-[[(1S,4S)-1-(2-azanylethyl)azepan-4-yl]carbamoyl]-2-methanoyl-pyrrolidin-3-yl]sulfamic acid
FormulaC14 H27 N5 O5 S
Molecular Weight377.46
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(O)NC2C(C=O)N(C(=O)NC1CCCN(CCN)CC1)CC2
SMILESCACTVS3.370NCCN1CCC[CH](CC1)NC(=O)N2CC[CH](N[S](O)(=O)=O)[CH]2C=O
SMILESOpenEye OEToolkits1.7.2C1CC(CCN(C1)CCN)NC(=O)N2CCC(C2C=O)NS(=O)(=O)O
Canonical SMILESCACTVS3.370 NCCN1CCC[C@@H](CC1)NC(=O)N2CC[C@@H](N[S](O)(=O)=O)[C@H]2C=O
Canonical SMILESOpenEye OEToolkits1.7.2 C1C[C@@H](CC[N@](C1)CCN)NC(=O)N2CC[C@H]([C@H]2C=O)NS(=O)(=O)O
InChIInChI1.03 InChI=1S/C14H27N5O5S/c15-5-9-18-6-1-2-11(3-7-18)16-14(21)19-8-4-12(13(19)10-20)17-25(22,23)24/h10-13,17H,1-9,15H2,(H,16,21)(H,22,23,24)/t11-,12+,13+/m0/s1
InChIKeyInChI1.03 FVHVSTMGNMLCNC-YNEHKIRRSA-N

Related Resource References

Resource NameReference
PubChem 53324281