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SummaryGeometryRelated PDB entries

C9X

Summary
Name:2-[phenyl-(phenylmethyl)amino]ethyl (4~{R})-5-(5,5-dimethyl-2-oxidanylidene-1,3,2$l^{5}-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
Formula:C34 H38 N3 O7 P
Formal charge:0
Formula weight:631.655 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.62-[phenyl-(phenylmethyl)amino]ethyl (4~{R})-5-(5,5-dimethyl-2-oxidanylidene-1,3,2$l^{5}-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3/t31-/m1/s1
InChIKeyInChI1.03NSVFSAJIGAJDMR-WJOKGBTCSA-N
SMILES_CANONICALCACTVS3.385CC1=C([C@@H](c2cccc(c2)[N+]([O-])=O)C(=C(C)N1)[P]3(=O)OCC(C)(C)CO3)C(=O)OCCN(Cc4ccccc4)c5ccccc5
SMILESCACTVS3.385CC1=C([CH](c2cccc(c2)[N+]([O-])=O)C(=C(C)N1)[P]3(=O)OCC(C)(C)CO3)C(=O)OCCN(Cc4ccccc4)c5ccccc5
SMILES_CANONICALOpenEye OEToolkits2.0.6CC1=C([C@H](C(=C(N1)C)P2(=O)OCC(CO2)(C)C)c3cccc(c3)[N+](=O)[O-])C(=O)OCCN(Cc4ccccc4)c5ccccc5
SMILESOpenEye OEToolkits2.0.6CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)c3cccc(c3)[N+](=O)[O-])C(=O)OCCN(Cc4ccccc4)c5ccccc5

218500

PDB entries from 2024-04-17

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