3D0

Summary
Name:N-[(2S)-2-[(N~2~-acetyl-D-lysyl)amino]-3-(pyridin-3-ylmethoxy)propyl]-L-allothreonyl-D-phenylalaninamide
Formula:C30 H45 N7 O6
Formal charge:0
Formula weight:599.722 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(2S)-2-[(N~2~-acetyl-D-lysyl)amino]-3-(pyridin-3-ylmethoxy)propyl]-L-allothreonyl-D-phenylalaninamide
OpenEye OEToolkits1.9.2(2R)-2-acetamido-6-azanyl-N-[(2S)-1-[[(2S,3S)-1-[[(2R)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-(pyridin-3-ylmethoxy)propan-2-yl]hexanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N)C(NC(=O)C(NCC(NC(=O)C(NC(=O)C)CCCCN)COCc1cccnc1)C(O)C)Cc2ccccc2
InChIInChI1.03InChI=1S/C30H45N7O6/c1-20(38)27(30(42)37-26(28(32)40)15-22-9-4-3-5-10-22)34-17-24(19-43-18-23-11-8-14-33-16-23)36-29(41)25(35-21(2)39)12-6-7-13-31/h3-5,8-11,14,16,20,24-27,34,38H,6-7,12-13,15,17-19,31H2,1-2H3,(H2,32,40)(H,35,39)(H,36,41)(H,37,42)/t20-,24-,25+,26+,27-/m0/s1
InChIKeyInChI1.03ONESZEKAUJQLFI-AMDJRULPSA-N
SMILES_CANONICALCACTVS3.385C[C@H](O)[C@H](NC[C@@H](COCc1cccnc1)NC(=O)[C@@H](CCCCN)NC(C)=O)C(=O)N[C@H](Cc2ccccc2)C(N)=O
SMILESCACTVS3.385C[CH](O)[CH](NC[CH](COCc1cccnc1)NC(=O)[CH](CCCCN)NC(C)=O)C(=O)N[CH](Cc2ccccc2)C(N)=O
SMILES_CANONICALOpenEye OEToolkits1.9.2C[C@@H]([C@@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N)NC[C@@H](COCc2cccnc2)NC(=O)[C@@H](CCCCN)NC(=O)C)O
SMILESOpenEye OEToolkits1.9.2CC(C(C(=O)NC(Cc1ccccc1)C(=O)N)NCC(COCc2cccnc2)NC(=O)C(CCCCN)NC(=O)C)O

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PDB entries from 2021-06-16