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Summary Geometry Related PDB entries

1BR

Summary

Name:	N-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide
Formula:	C22 H26 N4 O2 S
Formal charge:	0
Formula weight:	410.532 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide
OpenEye OEToolkits	1.7.6	N-[(4-tert-butylphenyl)methyl]-1,5-dimethyl-4,4-bis(oxidanylidene)pyrazolo[4,3-c][2,1]benzothiazin-8-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S2(=O)c1cnn(c1c4c(N2C)ccc(NCc3ccc(cc3)C(C)(C)C)c4)C
InChI	InChI	1.03	InChI=1S/C22H26N4O2S/c1-22(2,3)16-8-6-15(7-9-16)13-23-17-10-11-19-18(12-17)21-20(14-24-25(21)4)29(27,28)26(19)5/h6-12,14,23H,13H2,1-5H3
InChIKey	InChI	1.03	AVFJKWOKOZKXRX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cn1ncc2c1c3cc(NCc4ccc(cc4)C(C)(C)C)ccc3N(C)[S]2(=O)=O
SMILES	CACTVS	3.370	Cn1ncc2c1c3cc(NCc4ccc(cc4)C(C)(C)C)ccc3N(C)[S]2(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)(C)c1ccc(cc1)CNc2ccc3c(c2)-c4c(cnn4C)S(=O)(=O)N3C
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)c1ccc(cc1)CNc2ccc3c(c2)-c4c(cnn4C)S(=O)(=O)N3C

223532

數據於2024-08-07公開中

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