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SummaryGeometryRelated PDB entries

ED5

Summary
Name:tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(2-methylphenyl)sulfonyl]amino}methyl)piperidine-1-carboxylate
Formula:C32 H42 N6 O4 S
Formal charge:0
Formula weight:606.779 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(2-methylphenyl)sulfonyl]amino}methyl)piperidine-1-carboxylate
OpenEye OEToolkits1.5.0tert-butyl 4-[[2-[(4-cyanophenyl)-[(3-methylimidazol-4-yl)methyl]amino]ethyl-(2-methylphenyl)sulfonyl-amino]methyl]piperidine-1-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OC(C)(C)C)N1CCC(CC1)CN(S(=O)(=O)c2ccccc2C)CCN(c3ccc(C#N)cc3)Cc4cncn4C
SMILES_CANONICALCACTVS3.341Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N
SMILESCACTVS3.341Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1ccccc1S(=O)(=O)[N@](CC[N@@](Cc2cncn2C)c3ccc(cc3)C#N)CC4CCN(CC4)C(=O)OC(C)(C)C
SMILESOpenEye OEToolkits1.5.0Cc1ccccc1S(=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)CC4CCN(CC4)C(=O)OC(C)(C)C
InChIInChI1.03InChI=1S/C32H42N6O4S/c1-25-8-6-7-9-30(25)43(40,41)38(22-27-14-16-36(17-15-27)31(39)42-32(2,3)4)19-18-37(23-29-21-34-24-35(29)5)28-12-10-26(20-33)11-13-28/h6-13,21,24,27H,14-19,22-23H2,1-5H3
InChIKeyInChI1.03CHEKEDNUVFBGCF-UHFFFAOYSA-N

224572

건을2024-09-04부터공개중

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