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Summary Geometry Related PDB entries

A1INJ

Summary

Name:	1-azanyl-4-[(3-carboxy-4-phenylazanyl-phenyl)amino]-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid
Formula:	C28 H19 N3 O6
Formal charge:	0
Formula weight:	493.467 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-azanyl-4-[(3-carboxy-4-phenylazanyl-phenyl)amino]-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H19N3O6/c29-24-19(28(36)37)13-21(22-23(24)26(33)17-9-5-4-8-16(17)25(22)32)31-15-10-11-20(18(12-15)27(34)35)30-14-6-2-1-3-7-14/h1-13,30-31H,29H2,(H,34,35)(H,36,37)
InChIKey	InChI	1.06	ZHWHOYJCXUJFDK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1c(cc(Nc2ccc(Nc3ccccc3)c(c2)C(O)=O)c4C(=O)c5ccccc5C(=O)c14)C(O)=O
SMILES	CACTVS	3.385	Nc1c(cc(Nc2ccc(Nc3ccccc3)c(c2)C(O)=O)c4C(=O)c5ccccc5C(=O)c14)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Nc2ccc(cc2C(=O)O)Nc3cc(c(c4c3C(=O)c5ccccc5C4=O)N)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Nc2ccc(cc2C(=O)O)Nc3cc(c(c4c3C(=O)c5ccccc5C4=O)N)C(=O)O

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