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Summary Geometry Related PDB entries

U7R

Summary

Name:	(4P,6M)-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-4-[5-(methanesulfonyl)-2-methoxyphenyl]-2-methylisoquinolin-1(2H)-one
Formula:	C22 H21 F N4 O4 S
Formal charge:	0
Formula weight:	456.49 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4P,6M)-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-4-[5-(methanesulfonyl)-2-methoxyphenyl]-2-methylisoquinolin-1(2H)-one
OpenEye OEToolkits	2.0.7	6-[1-(2-fluoranylethyl)-1,2,3-triazol-4-yl]-4-(2-methoxy-5-methylsulfonyl-phenyl)-2-methyl-isoquinolin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FCCn1cc(nn1)c1ccc2C(=O)N(C)C=C(c3cc(ccc3OC)S(C)(=O)=O)c2c1
InChI	InChI	1.06	InChI=1S/C22H21FN4O4S/c1-26-12-19(18-11-15(32(3,29)30)5-7-21(18)31-2)17-10-14(4-6-16(17)22(26)28)20-13-27(9-8-23)25-24-20/h4-7,10-13H,8-9H2,1-3H3
InChIKey	InChI	1.06	UPJSJOPWDGOEFC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1C2=CN(C)C(=O)c3ccc(cc23)c4cn(CCF)nn4)[S](C)(=O)=O
SMILES	CACTVS	3.385	COc1ccc(cc1C2=CN(C)C(=O)c3ccc(cc23)c4cn(CCF)nn4)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C=C(c2cc(ccc2C1=O)c3cn(nn3)CCF)c4cc(ccc4OC)S(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CN1C=C(c2cc(ccc2C1=O)c3cn(nn3)CCF)c4cc(ccc4OC)S(=O)(=O)C

222415

數據於2024-07-10公開中

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