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SummaryGeometryRelated PDB entries

2S1

Summary
Name:2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide
Formula:C44 H40 Br Cl2 N3 O8
Formal charge:0
Formula weight:889.614 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide
OpenEye OEToolkits1.7.6N-[(2S,3S)-4-[3-[1,3-bis(oxidanylidene)isoindol-2-yl]propanoyl-[2-(2,4-dichlorophenyl)ethyl]amino]-3-oxidanyl-1-(3-phenoxyphenyl)butan-2-yl]-2-bromanyl-4,5-dimethoxy-benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Brc1cc(OC)c(OC)cc1C(=O)NC(Cc3cccc(Oc2ccccc2)c3)C(O)CN(C(=O)CCN5C(=O)c4ccccc4C5=O)CCc6ccc(Cl)cc6Cl
InChIInChI1.03InChI=1S/C44H40BrCl2N3O8/c1-56-39-24-34(35(45)25-40(39)57-2)42(53)48-37(22-27-9-8-12-31(21-27)58-30-10-4-3-5-11-30)38(51)26-49(19-17-28-15-16-29(46)23-36(28)47)41(52)18-20-50-43(54)32-13-6-7-14-33(32)44(50)55/h3-16,21,23-25,37-38,51H,17-20,22,26H2,1-2H3,(H,48,53)/t37-,38-/m0/s1
InChIKeyInChI1.03DQHKQRXAVNDAFY-UWXQCODUSA-N
SMILES_CANONICALCACTVS3.385COc1cc(Br)c(cc1OC)C(=O)N[C@@H](Cc2cccc(Oc3ccccc3)c2)[C@@H](O)CN(CCc4ccc(Cl)cc4Cl)C(=O)CCN5C(=O)c6ccccc6C5=O
SMILESCACTVS3.385COc1cc(Br)c(cc1OC)C(=O)N[CH](Cc2cccc(Oc3ccccc3)c2)[CH](O)CN(CCc4ccc(Cl)cc4Cl)C(=O)CCN5C(=O)c6ccccc6C5=O
SMILES_CANONICALOpenEye OEToolkits1.7.6COc1cc(c(cc1OC)Br)C(=O)N[C@@H](Cc2cccc(c2)Oc3ccccc3)[C@H](CN(CCc4ccc(cc4Cl)Cl)C(=O)CCN5C(=O)c6ccccc6C5=O)O
SMILESOpenEye OEToolkits1.7.6COc1cc(c(cc1OC)Br)C(=O)NC(Cc2cccc(c2)Oc3ccccc3)C(CN(CCc4ccc(cc4Cl)Cl)C(=O)CCN5C(=O)c6ccccc6C5=O)O

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PDB entries from 2024-07-10

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