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SummaryGeometryRelated PDB entries

F3Q

Summary
Name:~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
Formula:C43 H42 N4 O6
Formal charge:0
Formula weight:710.817 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C43H42N4O6/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44/h1-5,8-11,13-16,23-25,33,48H,6-7,12,17-22,26-28H2/t33-/m0/s1
InChIKeyInChI1.03VYXJULKGMXJVGI-XIFFEERXSA-N
SMILES_CANONICALCACTVS3.385Oc1ccc(cc1)N(C(=O)c2cc(n3CCCCc23)c4cc5OCOc5cc4C(=O)N6Cc7ccccc7C[C@H]6CN8CCOCC8)c9ccccc9
SMILESCACTVS3.385Oc1ccc(cc1)N(C(=O)c2cc(n3CCCCc23)c4cc5OCOc5cc4C(=O)N6Cc7ccccc7C[CH]6CN8CCOCC8)c9ccccc9
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(cc1)N(c2ccc(cc2)O)C(=O)c3cc(n4c3CCCC4)c5cc6c(cc5C(=O)N7Cc8ccccc8C[C@H]7CN9CCOCC9)OCO6
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)N(c2ccc(cc2)O)C(=O)c3cc(n4c3CCCC4)c5cc6c(cc5C(=O)N7Cc8ccccc8CC7CN9CCOCC9)OCO6

218853

PDB entries from 2024-04-24

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