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2QQ

Summary
Name:N~2~-{[(1S)-1-carboxybut-3-yn-1-yl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
Formula:C19 H22 I N3 O6
Formal charge:0
Formula weight:515.299 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N~2~-{[(1S)-1-carboxybut-3-yn-1-yl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
OpenEye OEToolkits1.7.6(2S)-6-[(4-iodophenyl)carbonylamino]-2-[[(2S)-1-oxidanyl-1-oxidanylidene-pent-4-yn-2-yl]carbamoylamino]hexanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c1ccc(I)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CC#C
InChIInChI1.03InChI=1S/C19H22IN3O6/c1-2-5-14(17(25)26)22-19(29)23-15(18(27)28)6-3-4-11-21-16(24)12-7-9-13(20)10-8-12/h1,7-10,14-15H,3-6,11H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t14-,15-/m0/s1
InChIKeyInChI1.03RJKIJHLQIZZWQR-GJZGRUSLSA-N
SMILES_CANONICALCACTVS3.385OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](CC#C)C(O)=O
SMILESCACTVS3.385OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[CH](CC#C)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6C#CC[C@@H](C(=O)O)NC(=O)N[C@@H](CCCCNC(=O)c1ccc(cc1)I)C(=O)O
SMILESOpenEye OEToolkits1.7.6C#CCC(C(=O)O)NC(=O)NC(CCCCNC(=O)c1ccc(cc1)I)C(=O)O

221051

PDB entries from 2024-06-12

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