A1IJX

(2S)-1-[(2S)-2-[[(1S)-1-[(2S)-1-[(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

Created:2024-08-03
Last modified:  2025-01-22

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count5
Bond Count62
Aromatic Bond Count0
2D diagram of A1IJX
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(2S)-1-[(2S)-2-[[(1S)-1-[(2S)-1-[(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
FormulaC19 H30 N4 O8
Molecular Weight442.464
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C[CH](N[CH]([CH]1CCCN1C(=O)[CH](N)CCC(O)=O)C(O)=O)C(=O)N2CCC[CH]2C(O)=O
SMILESOpenEye OEToolkits2.0.7CC(C(=O)N1CCCC1C(=O)O)NC(C2CCCN2C(=O)C(CCC(=O)O)N)C(=O)O
Canonical SMILESCACTVS3.385 C[C@H](N[C@@H]([C@@H]1CCCN1C(=O)[C@@H](N)CCC(O)=O)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H]([C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)N)C(=O)O
InChIInChI1.06 InChI=1S/C19H30N4O8/c1-10(16(26)23-9-3-5-13(23)18(28)29)21-15(19(30)31)12-4-2-8-22(12)17(27)11(20)6-7-14(24)25/h10-13,15,21H,2-9,20H2,1H3,(H,24,25)(H,28,29)(H,30,31)/t10-,11-,12-,13-,15-/m0/s1
InChIKeyInChI1.06 IGMKHUYAVWRMEJ-CXOVXGEYSA-N

Related Resource References

Resource NameReference
PubChem 137643728
ChEMBL CHEMBL4089843