VAQ

4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-2-oxidanyl-N-[[(3R)-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide

Created: 2021-05-04
Last modified:  2021-10-20

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count85
Chiral Atom Count2
Bond Count91
Aromatic Bond Count18
2D diagram of VAQ
Toggle HydrogenToggle Labels

Chemical Component Summary

Name4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-2-oxidanyl-N-[[(3R)-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
Systematic Name (OpenEye OEToolkits)4-[[(3~{S})-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-2-oxidanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
FormulaC34 H42 N6 O3
Molecular Weight582.736
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Oc1cc(CN2CC3(CCC3)[CH]2C4CC4)ccc1C(=O)NC[C]5(O)CCCN(C5)c6cc(NCc7ccccc7)ncn6
SMILESOpenEye OEToolkits3.1.0.0c1ccc(cc1)CNc2cc(ncn2)N3CCCC(C3)(CNC(=O)c4ccc(cc4O)CN5CC6(C5C7CC7)CCC6)O
Canonical SMILESCACTVS3.385 Oc1cc(CN2CC3(CCC3)[C@@H]2C4CC4)ccc1C(=O)NC[C@]5(O)CCCN(C5)c6cc(NCc7ccccc7)ncn6
Canonical SMILESOpenEye OEToolkits3.1.0.0 c1ccc(cc1)CNc2cc(ncn2)N3CCC[C@](C3)(CNC(=O)c4ccc(cc4O)CN5CC6([C@@H]5C7CC7)CCC6)O
InChIInChI1.03 InChI=1S/C34H42N6O3/c41-28-16-25(19-40-21-33(12-4-13-33)31(40)26-9-10-26)8-11-27(28)32(42)36-20-34(43)14-5-15-39(22-34)30-17-29(37-23-38-30)35-18-24-6-2-1-3-7-24/h1-3,6-8,11,16-17,23,26,31,41,43H,4-5,9-10,12-15,18-22H2,(H,36,42)(H,35,37,38)/t31-,34+/m0/s1
InChIKeyInChI1.03 SVGIQPUADMIIMK-AFPLUKJUSA-N

Related Resource References

Resource NameReference
PubChem 156619957