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Summary Geometry Related PDB entries

1BQ

Summary

Name:	[4-(2-hydroxyethyl)piperidin-1-yl][4-(5-methyl-4,4-dioxido-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-yl)phenyl]methanone
Formula:	C24 H26 N4 O4 S
Formal charge:	0
Formula weight:	466.553 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[4-(2-hydroxyethyl)piperidin-1-yl][4-(5-methyl-4,4-dioxido-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-yl)phenyl]methanone
OpenEye OEToolkits	1.7.6	[4-(2-hydroxyethyl)piperidin-1-yl]-[4-[5-methyl-4,4-bis(oxidanylidene)-1H-pyrazolo[4,3-c][2,1]benzothiazin-8-yl]phenyl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCC(CCO)CC1)c2ccc(cc2)c5cc4c3c(cnn3)S(=O)(=O)N(c4cc5)C
InChI	InChI	1.03	InChI=1S/C24H26N4O4S/c1-27-21-7-6-19(14-20(21)23-22(15-25-26-23)33(27,31)32)17-2-4-18(5-3-17)24(30)28-11-8-16(9-12-28)10-13-29/h2-7,14-16,29H,8-13H2,1H3,(H,25,26)
InChIKey	InChI	1.03	FADYFQASOSLUAS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CN1c2ccc(cc2c3[nH]ncc3[S]1(=O)=O)c4ccc(cc4)C(=O)N5CCC(CCO)CC5
SMILES	CACTVS	3.370	CN1c2ccc(cc2c3[nH]ncc3[S]1(=O)=O)c4ccc(cc4)C(=O)N5CCC(CCO)CC5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN1c2ccc(cc2-c3c(cn[nH]3)S1(=O)=O)c4ccc(cc4)C(=O)N5CCC(CC5)CCO
SMILES	OpenEye OEToolkits	1.7.6	CN1c2ccc(cc2-c3c(cn[nH]3)S1(=O)=O)c4ccc(cc4)C(=O)N5CCC(CC5)CCO

223532

건을2024-08-07부터공개중

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