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E4Y

Summary
Name:(2R,4S)-N-butyl-4-[(4S,6R)-16-ethoxy-12-ethyl-6-methyl-2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4-yl]-4-hydroxy-2-methylbutanamide
Formula:C30 H49 N3 O5
Formal charge:0
Formula weight:531.727 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R,4S)-N-butyl-4-[(4S,6R)-16-ethoxy-12-ethyl-6-methyl-2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4-yl]-4-hydroxy-2-methylbutanamide
OpenEye OEToolkits2.0.6(2~{R},4~{S})-~{N}-butyl-4-[(4~{S},6~{R})-16-ethoxy-12-ethyl-6-methyl-2,13-bis(oxidanylidene)-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-4-yl]-2-methyl-4-oxidanyl-butanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C2(CC(CCCCCN(C(=O)c1cc(cc(c1)OCC)C(N2)=O)CC)C)C(O)CC(C)C(NCCCC)=O
InChIInChI1.03InChI=1S/C30H49N3O5/c1-6-9-14-31-28(35)22(5)17-27(34)26-16-21(4)13-11-10-12-15-33(7-2)30(37)24-18-23(29(36)32-26)19-25(20-24)38-8-3/h18-22,26-27,34H,6-17H2,1-5H3,(H,31,35)(H,32,36)/t21-,22-,26+,27+/m1/s1
InChIKeyInChI1.03SQQOMEGTQPPAAA-SZUBIPLGSA-N
SMILES_CANONICALCACTVS3.385CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCN(CC)C(=O)c2cc(OCC)cc(c2)C(=O)N1
SMILESCACTVS3.385CCCCNC(=O)[CH](C)C[CH](O)[CH]1C[CH](C)CCCCCN(CC)C(=O)c2cc(OCC)cc(c2)C(=O)N1
SMILES_CANONICALOpenEye OEToolkits2.0.6CCCCNC(=O)[C@H](C)C[C@@H]([C@@H]1C[C@@H](CCCCCN(C(=O)c2cc(cc(c2)OCC)C(=O)N1)CC)C)O
SMILESOpenEye OEToolkits2.0.6CCCCNC(=O)C(C)CC(C1CC(CCCCCN(C(=O)c2cc(cc(c2)OCC)C(=O)N1)CC)C)O

223790

數據於2024-08-14公開中

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