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Summary Geometry Related PDB entries

07G

Summary

Name:	3-[(1S)-2-(tert-butylamino)-1-{N-[(3,4-difluorophenyl)methyl]formamido}-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
Formula:	C23 H22 Cl F2 N3 O4
Formal charge:	0
Formula weight:	477.888 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[(1S)-2-(tert-butylamino)-1-{N-[(3,4-difluorophenyl)methyl]formamido}-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
OpenEye OEToolkits	2.0.7	3-[1-[[3,4-bis(fluoranyl)phenyl]methyl-methanoyl-amino]-2-(~{tert}-butylamino)-2-oxidanylidene-ethyl]-6-chloranyl-1~{H}-indole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)NC(=O)C(c1c2ccc(Cl)cc2[NH]c1C(=O)O)N(C=O)Cc1ccc(F)c(F)c1
InChI	InChI	1.06	InChI=1S/C23H22ClF2N3O4/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/h4-9,11,20,27H,10H2,1-3H3,(H,28,31)(H,32,33)/t20-/m0/s1
InChIKey	InChI	1.06	AGRQHAQMUFKJFC-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)NC(=O)[C@@H](N(Cc1ccc(F)c(F)c1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O
SMILES	CACTVS	3.385	CC(C)(C)NC(=O)[CH](N(Cc1ccc(F)c(F)c1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)NC(=O)C(c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(c(c3)F)F)C=O
SMILES	OpenEye OEToolkits	2.0.7	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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PDB entries from 2024-10-09

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