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Summary Geometry Related PDB entries

JMX

Summary

Name:	(2S)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(methylamino)propanoic acid
Synonyms:	SC45647
Formula:	C19 H19 Br N2 O2
Formal charge:	0
Formula weight:	387.27 Da
Component type:	L-peptide linking

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{S})-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(methylamino)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H19BrN2O2/c1-21-17(19(23)24)10-14-12-22(18-5-3-2-4-16(14)18)11-13-6-8-15(20)9-7-13/h2-9,12,17,21H,10-11H2,1H3,(H,23,24)/t17-/m0/s1
InChIKey	InChI	1.06	GEVMMIKHVGIGMB-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	CN[C@@H](Cc1cn(Cc2ccc(Br)cc2)c3ccccc13)C(O)=O
SMILES	CACTVS	3.385	CN[CH](Cc1cn(Cc2ccc(Br)cc2)c3ccccc13)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN[C@@H](Cc1cn(c2c1cccc2)Cc3ccc(cc3)Br)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CNC(Cc1cn(c2c1cccc2)Cc3ccc(cc3)Br)C(=O)O

227344

PDB entries from 2024-11-13

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