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Summary Geometry Related PDB entries

NF1

Summary

Name:	2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
Formula:	C18 H16 N4 O2 S
Formal charge:	0
Formula weight:	352.41 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
OpenEye OEToolkits	1.7.6	2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzo[de]isoquinoline-1,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C3c1c2c(ccc1)cccc2C(=O)N3CCNCc4nnc(s4)C
InChI	InChI	1.03	InChI=1S/C18H16N4O2S/c1-11-20-21-15(25-11)10-19-8-9-22-17(23)13-6-2-4-12-5-3-7-14(16(12)13)18(22)24/h2-7,19H,8-10H2,1H3
InChIKey	InChI	1.03	YHPDOCZSFWEMOD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1sc(CNCCN2C(=O)c3cccc4cccc(C2=O)c34)nn1
SMILES	CACTVS	3.385	Cc1sc(CNCCN2C(=O)c3cccc4cccc(C2=O)c34)nn1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1nnc(s1)CNCCN2C(=O)c3cccc4c3c(ccc4)C2=O
SMILES	OpenEye OEToolkits	1.7.6	Cc1nnc(s1)CNCCN2C(=O)c3cccc4c3c(ccc4)C2=O

219140

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