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Summary Geometry Related PDB entries

T7Q

Summary

Name:	(2~{S})-2-azanyl-3-(9-oxidanylidene-10~{H}-acridin-2-yl)propanoic acid
Synonyms:	acridone amino acid (RS1)
Formula:	C16 H15 N2 O3
Formal charge:	1
Formula weight:	283.302 Da
Component type:	peptide linking

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S)-1-carboxy-2-(9-oxo-9,10-dihydroacridin-2-yl)ethan-1-aminium
OpenEye OEToolkits	2.0.7	[(2~{S})-1-oxidanyl-1-oxidanylidene-3-(9-oxidanylidene-10~{H}-acridin-2-yl)propan-2-yl]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C([NH3+])Cc1cc2C(=O)c3ccccc3Nc2cc1
InChI	InChI	1.06	InChI=1S/C16H14N2O3/c17-12(16(20)21)8-9-5-6-14-11(7-9)15(19)10-3-1-2-4-13(10)18-14/h1-7,12H,8,17H2,(H,18,19)(H,20,21)/p+1/t12-/m0/s1
InChIKey	InChI	1.06	NPALYBYZIAGBTE-LBPRGKRZSA-O
SMILES_CANONICAL	CACTVS	3.385	[NH3+][C@@H](Cc1ccc2Nc3ccccc3C(=O)c2c1)C(O)=O
SMILES	CACTVS	3.385	[NH3+][CH](Cc1ccc2Nc3ccccc3C(=O)c2c1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)c3cc(ccc3N2)C[C@@H](C(=O)O)[NH3+]
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)c3cc(ccc3N2)CC(C(=O)O)[NH3+]

221716

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