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Summary Geometry Related PDB entries

TGV

Summary

Name:	4-[(2-phenylimidazo[1,2-a]pyrazin-3-yl)amino]benzene-1,2-dicarboxylic acid
Formula:	C20 H14 N4 O4
Formal charge:	0
Formula weight:	374.35 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(2-phenylimidazo[1,2-a]pyrazin-3-yl)amino]benzene-1,2-dicarboxylic acid
OpenEye OEToolkits	2.0.7	4-[(2-phenylimidazo[1,2-a]pyrazin-3-yl)amino]phthalic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(c(n1ccncc1n2)Nc3cc(C(O)=O)c(C(O)=O)cc3)c4ccccc4
InChI	InChI	1.03	InChI=1S/C20H14N4O4/c25-19(26)14-7-6-13(10-15(14)20(27)28)22-18-17(12-4-2-1-3-5-12)23-16-11-21-8-9-24(16)18/h1-11,22H,(H,25,26)(H,27,28)
InChIKey	InChI	1.03	DQITWSHGMZMNEP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(Nc2n3ccncc3nc2c4ccccc4)cc1C(O)=O
SMILES	CACTVS	3.385	OC(=O)c1ccc(Nc2n3ccncc3nc2c4ccccc4)cc1C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2c(n3ccncc3n2)Nc4ccc(c(c4)C(=O)O)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2c(n3ccncc3n2)Nc4ccc(c(c4)C(=O)O)C(=O)O

223532

數據於2024-08-07公開中

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