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Summary Geometry Related PDB entries

AEO

Summary

Name:	2-[2-(4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
Formula:	C22 H16 N4 O2 S
Formal charge:	0
Formula weight:	400.453 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[2-(4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
OpenEye OEToolkits	2.0.6	2-[2-(4-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-3-yl)ethyl]benzo[de]isoquinoline-1,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c51c4c(ccc1)C(N(CCC=3N(c2ccccc2)C(=S)NN=3)C(c4ccc5)=O)=O
InChI	InChI	1.03	InChI=1S/C22H16N4O2S/c27-20-16-10-4-6-14-7-5-11-17(19(14)16)21(28)25(20)13-12-18-23-24-22(29)26(18)15-8-2-1-3-9-15/h1-11H,12-13H2,(H,24,29)
InChIKey	InChI	1.03	AYAUBWSUZRFVQO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1N(CCC2=NNC(=S)N2c3ccccc3)C(=O)c4cccc5cccc1c45
SMILES	CACTVS	3.385	O=C1N(CCC2=NNC(=S)N2c3ccccc3)C(=O)c4cccc5cccc1c45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)N2C(=NNC2=S)CCN3C(=O)c4cccc5c4c(ccc5)C3=O
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)N2C(=NNC2=S)CCN3C(=O)c4cccc5c4c(ccc5)C3=O

222415

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