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Summary Geometry Related PDB entries

TZG

Summary

Name:	(S)-2-amino-3-(2-(2-carboxyethyl)-5-chloro-4-nitrophenyl)propionic acid
Formula:	C12 H13 Cl N2 O6
Formal charge:	0
Formula weight:	316.694 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(2-carboxyethyl)-5-chloro-4-nitro-L-phenylalanine
OpenEye OEToolkits	1.7.2	(2S)-2-azanyl-3-[2-(2-carboxyethyl)-5-chloranyl-4-nitro-phenyl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=[N+]([O-])c1cc(c(cc1Cl)CC(C(=O)O)N)CCC(=O)O
InChI	InChI	1.03	InChI=1S/C12H13ClN2O6/c13-8-3-7(4-9(14)12(18)19)6(1-2-11(16)17)5-10(8)15(20)21/h3,5,9H,1-2,4,14H2,(H,16,17)(H,18,19)/t9-/m0/s1
InChIKey	InChI	1.03	DRCLPFURMHGQPC-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.370	N[C@@H](Cc1cc(Cl)c(cc1CCC(O)=O)[N+]([O-])=O)C(O)=O
SMILES	CACTVS	3.370	N[CH](Cc1cc(Cl)c(cc1CCC(O)=O)[N+]([O-])=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1c(c(cc(c1[N+](=O)[O-])Cl)C[C@@H](C(=O)O)N)CCC(=O)O
SMILES	OpenEye OEToolkits	1.7.2	c1c(c(cc(c1[N+](=O)[O-])Cl)CC(C(=O)O)N)CCC(=O)O

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