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TJ2

Summary
Name:3-{(1S)-2-(tert-butylamino)-1-[(4-chlorobenzyl)(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid
Formula:C23 H23 Cl2 N3 O4
Formal charge:0
Formula weight:476.352 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-{(1S)-2-(tert-butylamino)-1-[(4-chlorobenzyl)(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid
OpenEye OEToolkits1.7.23-[(1S)-2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-methanoyl-amino]-2-oxidanylidene-ethyl]-6-chloranyl-1H-indole-2-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccc(cc1)CN(C=O)C(c3c2ccc(Cl)cc2nc3C(=O)O)C(=O)NC(C)(C)C
InChIInChI1.03InChI=1S/C23H23Cl2N3O4/c1-23(2,3)27-21(30)20(28(12-29)11-13-4-6-14(24)7-5-13)18-16-9-8-15(25)10-17(16)26-19(18)22(31)32/h4-10,12,20,26H,11H2,1-3H3,(H,27,30)(H,31,32)/t20-/m0/s1
InChIKeyInChI1.03ZAOJHZGIRKVCBH-FQEVSTJZSA-N
SMILES_CANONICALCACTVS3.370CC(C)(C)NC(=O)[C@@H](N(Cc1ccc(Cl)cc1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O
SMILESCACTVS3.370CC(C)(C)NC(=O)[CH](N(Cc1ccc(Cl)cc1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.2CC(C)(C)NC(=O)[C@H](c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(cc3)Cl)C=O
SMILESOpenEye OEToolkits1.7.2CC(C)(C)NC(=O)C(c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(cc3)Cl)C=O

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PDB entries from 2024-09-11

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