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JJ1

Summary
Name:N-[(1S)-1-{[(1S)-5-AMINO-1-[(2-CYCLOHEXYLETHYL)CARBAMOYL]PENTYL]CARBAMOYL}-2-HYDROXYETHYL]-10-HYDROXYDECANAMIDE
Formula:C27 H52 N4 O5
Formal charge:0
Formula weight:512.726 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-(10-hydroxydecanoyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide
OpenEye OEToolkits1.9.2N-[(2S)-1-[[(2S)-6-azanyl-1-(2-cyclohexylethylamino)-1-oxidanylidene-hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-10-oxidanyl-decanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(C(=O)NC(C(=O)NCCC1CCCCC1)CCCCN)CO)CCCCCCCCCO
InChIInChI1.03InChI=1S/C27H52N4O5/c28-18-11-10-15-23(26(35)29-19-17-22-13-7-6-8-14-22)31-27(36)24(21-33)30-25(34)16-9-4-2-1-3-5-12-20-32/h22-24,32-33H,1-21,28H2,(H,29,35)(H,30,34)(H,31,36)/t23-,24-/m0/s1
InChIKeyInChI1.03WOFDCVFMMXKBIZ-ZEQRLZLVSA-N
SMILES_CANONICALCACTVS3.385NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)CCCCCCCCCO)C(=O)NCCC1CCCCC1
SMILESCACTVS3.385NCCCC[CH](NC(=O)[CH](CO)NC(=O)CCCCCCCCCO)C(=O)NCCC1CCCCC1
SMILES_CANONICALOpenEye OEToolkits1.9.2C1CCC(CC1)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCO
SMILESOpenEye OEToolkits1.9.2C1CCC(CC1)CCNC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)CCCCCCCCCO

218500

PDB entries from 2024-04-17

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