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SummaryGeometryRelated PDB entries

JU5

Summary
Name:~{N}-[[(3~{S})-1-[[2-[7-(diethylamino)-2-oxidanylidene-chromen-3-yl]-1,3-thiazol-4-yl]methyl]piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide
Formula:C38 H45 N5 O3 S
Formal charge:0
Formula weight:651.861 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-[[(3~{S})-1-[[2-[7-(diethylamino)-2-oxidanylidene-chromen-3-yl]-1,3-thiazol-4-yl]methyl]piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C38H45N5O3S/c1-5-42(6-2)33-16-15-30-21-34(38(45)46-35(30)22-33)36-39-32(26-47-36)25-41-17-9-10-27(23-41)24-43(19-18-40(3)4)37(44)31-14-13-28-11-7-8-12-29(28)20-31/h7-8,11-16,20-22,26-27H,5-6,9-10,17-19,23-25H2,1-4H3/t27-/m0/s1
InChIKeyInChI1.03GQWCXNBMVVVKQB-MHZLTWQESA-N
SMILES_CANONICALCACTVS3.385CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3scc(CN4CCC[C@@H](C4)CN(CCN(C)C)C(=O)c5ccc6ccccc6c5)n3
SMILESCACTVS3.385CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3scc(CN4CCC[CH](C4)CN(CCN(C)C)C(=O)c5ccc6ccccc6c5)n3
SMILES_CANONICALOpenEye OEToolkits2.0.7CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)c3nc(cs3)CN4CCC[C@@H](C4)CN(CCN(C)C)C(=O)c5ccc6ccccc6c5
SMILESOpenEye OEToolkits2.0.7CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)c3nc(cs3)CN4CCCC(C4)CN(CCN(C)C)C(=O)c5ccc6ccccc6c5

227344

PDB entries from 2024-11-13

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