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PRD_002255

Summary
Name:N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-N-[(naphthalen-1-yl)methyl]-L-alaninamide
Formula:C31 H38 N4 O4
Fomular weight:530.658
Component type:peptide-like
Polymer sequences:HCI, 7CC, ALA, 7CD
Non-polymer components:
BIRD class:Inhibitor
Represented as:single molecule

ProgramVersionName
ACDLabs12.01N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-N-[(naphthalen-1-yl)methyl]-L-alaninamide
OpenEye OEToolkits2.0.6(2~{S})-~{N}',~{N}'-diethyl-~{N}-[(2~{S})-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(=O)(CCc1ccccc1)NC(C(=O)NC(C)C(=O)NCc2c3c(ccc2)cccc3)CC(=O)N(CC)CC
InChIInChI1.06InChI=1S/C31H38N4O4/c1-4-35(5-2)29(37)20-27(34-28(36)19-18-23-12-7-6-8-13-23)31(39)33-22(3)30(38)32-21-25-16-11-15-24-14-9-10-17-26(24)25/h6-17,22,27H,4-5,18-21H2,1-3H3,(H,32,38)(H,33,39)(H,34,36)/t22-,27-/m0/s1
InChIKeyInChI1.06PVYXXOWWWHYLGR-CUNXSJBXSA-N
SMILES_CANONICALCACTVS3.385CCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23
SMILESCACTVS3.385CCN(CC)C(=O)C[CH](NC(=O)CCc1ccccc1)C(=O)N[CH](C)C(=O)NCc2cccc3ccccc23
SMILES_CANONICALOpenEye OEToolkits2.0.7CCN(CC)C(=O)C[C@@H](C(=O)N[C@@H](C)C(=O)NCc1cccc2c1cccc2)NC(=O)CCc3ccccc3
SMILESOpenEye OEToolkits2.0.7CCN(CC)C(=O)CC(C(=O)NC(C)C(=O)NCc1cccc2c1cccc2)NC(=O)CCc3ccccc3

217705

PDB entries from 2024-03-27

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