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Summary Geometry Related PDB entries

1UG

Summary

Name:	2-Amino-5-(1-naphthylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one
Formula:	C20 H14 N4 O S
Formal charge:	0
Formula weight:	358.416 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-amino-5-(naphthalen-1-ylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one
OpenEye OEToolkits	1.7.6	2-azanyl-5-naphthalen-1-ylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C4c5c3c(Sc2c1ccccc1ccc2)cccc3nc5N=C(N)N4
InChI	InChI	1.03	InChI=1S/C20H14N4OS/c21-20-23-18-17(19(25)24-20)16-13(22-18)8-4-10-15(16)26-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H4,21,22,23,24,25)
InChIKey	InChI	1.03	NSASWBYEPOLHJW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC1=Nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2C(=O)N1
SMILES	CACTVS	3.385	NC1=Nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2C(=O)N1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)cccc2Sc3cccc4c3c5c([nH]4)N=C(NC5=O)N
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)cccc2Sc3cccc4c3c5c([nH]4)N=C(NC5=O)N

221716

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