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PRD_002187

Summary
Name:tert-butyl [(4R,7S,10R)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate
Formula:C30 H50 N6 O7
Fomular weight:606.754
Component type:peptide-like
Polymer sequences:BOC, 5A6, GAU, ALC
Non-polymer components:
BIRD class:Inhibitor
Represented as:single molecule

ProgramVersionName
ACDLabs12.01tert-butyl [(4R,7S,10R)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate
OpenEye OEToolkits1.9.2tert-butyl N-[(11S,14S,17S)-14-(cyclohexylmethyl)-11-(hydroxymethyl)-8,13,16-tris(oxidanylidene)-23-oxa-7,12,15,21,22-pentazabicyclo[18.2.1]tricosa-1(22),20-dien-17-yl]carbamate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OC(C)(C)C)NC2C(=O)NC(CC1CCCCC1)C(NC(CCC(NCCCCCc3nnc(CC2)o3)=O)CO)=O
SMILES_CANONICALCACTVS3.385CC(C)(C)OC(=O)N[C@H]1CCc2oc(CCCCCNC(=O)CC[C@@H](CO)NC(=O)[C@H](CC3CCCCC3)NC1=O)nn2
SMILESCACTVS3.385CC(C)(C)OC(=O)N[CH]1CCc2oc(CCCCCNC(=O)CC[CH](CO)NC(=O)[CH](CC3CCCCC3)NC1=O)nn2
SMILES_CANONICALOpenEye OEToolkits1.9.2CC(C)(C)OC(=O)N[C@H]1CCc2nnc(o2)CCCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC1=O)CC3CCCCC3)CO
SMILESOpenEye OEToolkits1.9.2CC(C)(C)OC(=O)NC1CCc2nnc(o2)CCCCCNC(=O)CCC(NC(=O)C(NC1=O)CC3CCCCC3)CO

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PDB entries from 2024-09-18

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