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Summary Geometry Related PDB entries

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

Program	Version	Name
ACDLabs	12.01	3-{(1S)-2-(tert-butylamino)-1-[(4-chlorobenzyl)(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid
OpenEye OEToolkits	1.7.2	3-[(1S)-2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-methanoyl-amino]-2-oxidanylidene-ethyl]-6-chloranyl-1H-indole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)CN(C=O)C(c3c2ccc(Cl)cc2nc3C(=O)O)C(=O)NC(C)(C)C
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	ZAOJHZGIRKVCBH-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)(C)NC(=O)[C@@H](N(Cc1ccc(Cl)cc1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O
SMILES	CACTVS	3.370	CC(C)(C)NC(=O)[CH](N(Cc1ccc(Cl)cc1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CC(C)(C)NC(=O)[C@H](c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(cc3)Cl)C=O
SMILES	OpenEye OEToolkits	1.7.2	CC(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 2024-09-18

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