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Summary Geometry Related PDB entries

07G

Summary

Name:	2-(tert-butylamino)-1-(2-carboxy-6-chloro-1H-indol-3-yl)-1-[(3,4-difluorobenzyl)(formyl)amino]-2-oxoethylium
Formula:	C23 H21 Cl F2 N3 O4
Formal charge:	1
Formula weight:	476.88 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(tert-butylamino)-1-(2-carboxy-6-chloro-1H-indol-3-yl)-1-[(3,4-difluorobenzyl)(formyl)amino]-2-oxoethylium
OpenEye OEToolkits	1.7.2	3-[1-[[3,4-bis(fluoranyl)phenyl]methyl-methanoyl-amino]-2-(tert-butylamino)-2-oxidanylidene-ethyl]-6-chloranyl-1H-indole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1F)CN(C=O)[C+](c3c2ccc(Cl)cc2nc3C(=O)O)C(=O)NC(C)(C)C
InChI	InChI	1.03	InChI=1S/C23H20ClF2N3O4/c1-23(2,3)28-21(31)20(29(11-30)10-12-4-7-15(25)16(26)8-12)18-14-6-5-13(24)9-17(14)27-19(18)22(32)33/h4-9,11,27H,10H2,1-3H3,(H-,28,31,32,33)/p+1
InChIKey	InChI	1.03	SKZKZBKXJCIIQD-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.370	CC(C)(C)NC(=O)[C+](N(Cc1ccc(F)c(F)c1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O
SMILES	CACTVS	3.370	CC(C)(C)NC(=O)[C+](N(Cc1ccc(F)c(F)c1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CC(C)(C)NC(=O)[C+](c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(c(c3)F)F)C=O
SMILES	OpenEye OEToolkits	1.7.2	CC(C)(C)NC(=O)[C+](c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(c(c3)F)F)C=O

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