6VZ

(2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-[4-(2-cyclopropylethoxy)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]-~{N}-methyl-pyrrolidine-2-carboxamide

Created: 2016-07-08
Last modified:  2016-08-10

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count2
Bond Count77
Aromatic Bond Count12
2D diagram of 6VZ
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-[4-(2-cyclopropylethoxy)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]-~{N}-methyl-pyrrolidine-2-carboxamide
Systematic Name (OpenEye OEToolkits)(2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-[4-(2-cyclopropylethoxy)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]-~{N}-methyl-pyrrolidine-2-carboxamide
FormulaC27 H36 N6 O4
Molecular Weight508.613
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CNC(=O)[CH]1C[CH](CN1C(=O)c2ccc(CN)c(OC)c2)N3CCc4c(C3)ncnc4OCCC5CC5
SMILESOpenEye OEToolkits2.0.5CNC(=O)C1CC(CN1C(=O)c2ccc(c(c2)OC)CN)N3CCc4c(ncnc4OCCC5CC5)C3
Canonical SMILESCACTVS3.385 CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c2ccc(CN)c(OC)c2)N3CCc4c(C3)ncnc4OCCC5CC5
Canonical SMILESOpenEye OEToolkits2.0.5 CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c2ccc(c(c2)OC)CN)N3CCc4c(ncnc4OCCC5CC5)C3
InChIInChI1.03 InChI=1S/C27H36N6O4/c1-29-25(34)23-12-20(14-33(23)27(35)18-5-6-19(13-28)24(11-18)36-2)32-9-7-21-22(15-32)30-16-31-26(21)37-10-8-17-3-4-17/h5-6,11,16-17,20,23H,3-4,7-10,12-15,28H2,1-2H3,(H,29,34)/t20-,23-/m0/s1
InChIKeyInChI1.03 PZBPHXPZLFDRAP-REWPJTCUSA-N

Related Resource References

Resource NameReference
PubChem 121488126