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Summary Geometry Related PDB entries

YII

Summary

Name:	3-[(3-aminophenyl)methyl]-5-methyl-7-[methyl(oxidanyl)-$l^{3}-sulfanyl]pyridazino[4,5-b]indol-4-one
Formula:	C19 H18 N4 O2 S
Formal charge:	0
Formula weight:	366.437 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[(3-aminophenyl)methyl]-7-[(R)-methanesulfinyl]-5-methyl-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one
OpenEye OEToolkits	2.0.7	3-[(3-aminophenyl)methyl]-5-methyl-7-methylsulfinyl-pyridazino[4,5-b]indol-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CS(=O)c1cc2c(cc1)c1C=NN(Cc3cccc(N)c3)C(=O)c1n2C
InChI	InChI	1.06	InChI=1S/C19H18N4O2S/c1-22-17-9-14(26(2)25)6-7-15(17)16-10-21-23(19(24)18(16)22)11-12-4-3-5-13(20)8-12/h3-10H,11,20H2,1-2H3/t26-/m1/s1
InChIKey	InChI	1.06	NJHOCORPIDXRKR-AREMUKBSSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1c2cc(ccc2c3C=NN(Cc4cccc(N)c4)C(=O)c13)[S@@](C)=O
SMILES	CACTVS	3.385	Cn1c2cc(ccc2c3C=NN(Cc4cccc(N)c4)C(=O)c13)[S](C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c2cc(ccc2c3c1C(=O)N(N=C3)Cc4cccc(c4)N)S(=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cn1c2cc(ccc2c3c1C(=O)N(N=C3)Cc4cccc(c4)N)S(=O)C

223532

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