A1IDX

(2~{S})-2-[[(2~{S})-3-[3-[(3-chloranyl-5-fluoranyl-phenyl)methyl]imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-pentanoic acid

Created: 2024-06-06
Last modified:  2024-07-17

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count2
Bond Count52
Aromatic Bond Count11
2D diagram of A1IDX
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(2~{S})-2-[[(2~{S})-3-[3-[(3-chloranyl-5-fluoranyl-phenyl)methyl]imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-pentanoic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[[(2~{S})-3-[3-[(3-chloranyl-5-fluoranyl-phenyl)methyl]imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-pentanoic acid
FormulaC19 H23 Cl F N3 O4
Molecular Weight411.855
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)C[CH](N[CH](Cc1cncn1Cc2cc(F)cc(Cl)c2)C(O)=O)C(O)=O
SMILESOpenEye OEToolkits2.0.7CC(C)CC(C(=O)O)NC(Cc1cncn1Cc2cc(cc(c2)Cl)F)C(=O)O
Canonical SMILESCACTVS3.385 CC(C)C[C@H](N[C@@H](Cc1cncn1Cc2cc(F)cc(Cl)c2)C(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)C[C@@H](C(=O)O)N[C@@H](Cc1cncn1Cc2cc(cc(c2)Cl)F)C(=O)O
InChIInChI1.06 InChI=1S/C19H23ClFN3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1
InChIKeyInChI1.06 OOQXYGMWUYCKSJ-IRXDYDNUSA-N

Related Resource References

Resource NameReference
PubChem 171716274