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Summary Geometry Related PDB entries

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Summary

Name:	(2E)-2-{2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
Formula:	C18 H13 Br N4 O4 S
Formal charge:	0
Formula weight:	461.289 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-2-{2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
OpenEye OEToolkits	1.9.2	(2E)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=N(=O)c1ccccc1CC(=N/Nc2nc(cs2)c3ccc(Br)cc3)\C(=O)O
InChI	InChI	1.03	InChI=1S/C18H13BrN4O4S/c19-13-7-5-11(6-8-13)15-10-28-18(20-15)22-21-14(17(24)25)9-12-3-1-2-4-16(12)23(26)27/h1-8,10H,9H2,(H,20,22)(H,24,25)/b21-14+
InChIKey	InChI	1.03	OHRDQFFRIALSLB-KGENOOAVSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)\C(Cc1ccccc1[N](=O)=O)=N\Nc2scc(n2)c3ccc(Br)cc3
SMILES	CACTVS	3.385	OC(=O)C(Cc1ccccc1[N](=O)=O)=NNc2scc(n2)c3ccc(Br)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)C/C(=N\Nc2nc(cs2)c3ccc(cc3)Br)/C(=O)O)N(=O)=O
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)CC(=NNc2nc(cs2)c3ccc(cc3)Br)C(=O)O)N(=O)=O

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