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Summary

Name:L-gamma-glutamyl-S-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-L-cysteinylglycine
Formula:C21 H23 N3 O8 S
Formal charge:0
Molecular weight:477.488 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01L-gamma-glutamyl-S-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-L-cysteinylglycine
OpenEye OEToolkits1.7.6(2S)-2-azanyl-5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-3-[3-methyl-1,4-bis(oxidanylidene)naphthalen-2-yl]sulfanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC2=C(C(=O)c1c(cccc1)C2=O)C
InChIInChI1.03InChI=1S/C21H23N3O8S/c1-10-17(28)11-4-2-3-5-12(11)18(29)19(10)33-9-14(20(30)23-8-16(26)27)24-15(25)7-6-13(22)21(31)32/h2-5,13-14H,6-9,22H2,1H3,(H,23,30)(H,24,25)(H,26,27)(H,31,32)/t13-,14-/m0/s1
InChIKeyInChI1.03BWKXZXMVXPXYDF-KBPBESRZSA-N
SMILES_CANONICALCACTVS3.370CC1=C(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)c2ccccc2C1=O
SMILESCACTVS3.370CC1=C(SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)C(=O)c2ccccc2C1=O
SMILES_CANONICALOpenEye OEToolkits1.7.6CC1=C(C(=O)c2ccccc2C1=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
SMILESOpenEye OEToolkits1.7.6CC1=C(C(=O)c2ccccc2C1=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
171916
PDB entries from 2020-12-02