2Z0

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Summary

Name:N-{[5-(dimethylamino)naphthalen-2-yl]sulfonyl}-L-alpha-glutamyl-N-[(1S)-4-{[amino(iminio)methyl]amino}-1-(chloroacetyl) butyl]glycinamide
Synonyms:dansyl-Glu-Gly-Arg-chloromethyl-ketone
Formula:C26 H37 Cl N7 O7 S
Formal charge:1
Molecular weight:627.133 Da
Component type:peptide-like

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{[5-(dimethylamino)naphthalen-2-yl]sulfonyl}-L-alpha-glutamyl-N-[(3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-oxohexan-3-yl]glycinamide
OpenEye OEToolkits1.7.0[azanyl-[[(4S)-6-chloro-4-[2-[[(2S)-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]-5-hydroxy-5-oxo-pentanoyl]amino]ethanoylamino]-5-oxo-hexyl]amino]methylidene]azanium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01ClCC(=O)C(NC(=O)CNC(=O)C(NS(=O)(=O)c2ccc1c(cccc1N(C)C)c2)CCC(=O)O)CCCNC(=[NH2+])\\N
InChIInChI1.03InChI=1S/C26H36ClN7O7S/c1-34(2)21-7-3-5-16-13-17(8-9-18(16)21)42(40,41)33-20(10-11-24(37)38)25(39)31-15-23(36)32-19(22(35)14-27)6-4-12-30-26(28)29/h3,5,7-9,13,19-20,33H,4,6,10-12,14-15H2,1-2H3,(H,31,39)(H,32,36)(H,37,38)(H4,28,29,30)/p+1/t19-,20-/m0/s1
InChIKeyInChI1.03VKQAIOBCWDJDIP-PMACEKPBSA-O
SMILES_CANONICALCACTVS3.385CN(C)c1cccc2cc(ccc12)[S](=O)(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)CCl
SMILESCACTVS3.385CN(C)c1cccc2cc(ccc12)[S](=O)(=O)N[CH](CCC(O)=O)C(=O)NCC(=O)N[CH](CCCNC(N)=[NH2+])C(=O)CCl
SMILES_CANONICALOpenEye OEToolkits1.7.5CN(C)c1cccc2c1ccc(c2)S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)CCl
SMILESOpenEye OEToolkits1.7.5CN(C)c1cccc2c1ccc(c2)S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCNC(=[NH2+])N)C(=O)CCl
167132
PDB entries from 2020-07-29