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PRD_001103

Summary
Name:TMC-95A mimic ligand 2a
Formula:C42 H47 N5 O7
Fomular weight:733.852
Component type:peptide-like
Polymer sequences:BOC, TY5, ALA, TRO, ABN
Non-polymer components:
BIRD class:Inhibitor
Represented as:polymer
Families:FAM_000340

ProgramVersionName
ACDLabs12.01O-benzyl-N-(tert-butoxycarbonyl)-L-tyrosyl-L-alanyl-N-benzyl-2-hydroxy-L-tryptophanamide
OpenEye OEToolkits1.7.6tert-butyl N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-(2-oxidanyl-1H-indol-3-yl)-1-[(phenylmethyl)amino]propan-2-yl]amino]propan-2-yl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(C(=O)NCc1ccccc1)Cc3c2ccccc2nc3O)C)Cc5ccc(OCc4ccccc4)cc5
InChIInChI1.03InChI=1S/C42H47N5O7/c1-27(37(48)46-36(39(50)43-25-29-13-7-5-8-14-29)24-33-32-17-11-12-18-34(32)45-38(33)49)44-40(51)35(47-41(52)54-42(2,3)4)23-28-19-21-31(22-20-28)53-26-30-15-9-6-10-16-30/h5-22,27,35-36,45,49H,23-26H2,1-4H3,(H,43,50)(H,44,51)(H,46,48)(H,47,52)
InChIKeyInChI1.03XEKLEGHAZOACLU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc3c(O)[nH]c4ccccc34)C(=O)NCc5ccccc5
SMILESCACTVS3.370C[CH](NC(=O)[CH](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[CH](Cc3c(O)[nH]c4ccccc34)C(=O)NCc5ccccc5
SMILES_CANONICALOpenEye OEToolkits1.7.6C[C@@H](C(=O)N[C@@H](Cc1c2ccccc2[nH]c1O)C(=O)NCc3ccccc3)NC(=O)[C@H](Cc4ccc(cc4)OCc5ccccc5)NC(=O)OC(C)(C)C
SMILESOpenEye OEToolkits1.7.6CC(C(=O)NC(Cc1c2ccccc2[nH]c1O)C(=O)NCc3ccccc3)NC(=O)C(Cc4ccc(cc4)OCc5ccccc5)NC(=O)OC(C)(C)C

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PDB entries from 2024-03-27

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