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SummaryGeometryRelated PDB entries

V5Q

Summary
Name:~{N}-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]-1,2,3,4-tetrazol-5-yl]-4,5-dimethoxy-phenyl]-4-oxidanylidene-2,3-dihydrochromene-2-carboxamide
Formula:C38 H38 N6 O7
Formal charge:0
Formula weight:690.744 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]-1,2,3,4-tetrazol-5-yl]-4,5-dimethoxy-phenyl]-4-oxidanylidene-2,3-dihydrochromene-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C38H38N6O7/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-20,36H,13-16,21-22H2,1-4H3,(H,39,46)/t36-/m1/s1
InChIKeyInChI1.03ZHCQMPGFIGLQSJ-PSXMRANNSA-N
SMILES_CANONICALCACTVS3.385COc1cc2CCN(CCc3ccc(cc3)n4nnc(n4)c5cc(OC)c(OC)cc5NC(=O)[C@H]6CC(=O)c7ccccc7O6)Cc2cc1OC
SMILESCACTVS3.385COc1cc2CCN(CCc3ccc(cc3)n4nnc(n4)c5cc(OC)c(OC)cc5NC(=O)[CH]6CC(=O)c7ccccc7O6)Cc2cc1OC
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1cc2c(cc1OC)CN(CC2)CCc3ccc(cc3)n4nc(nn4)c5cc(c(cc5NC(=O)C6CC(=O)c7ccccc7O6)OC)OC
SMILESOpenEye OEToolkits2.0.7COc1cc2c(cc1OC)CN(CC2)CCc3ccc(cc3)n4nc(nn4)c5cc(c(cc5NC(=O)C6CC(=O)c7ccccc7O6)OC)OC

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PDB entries from 2024-10-09

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