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Summary Geometry Related PDB entries

0PF

Summary

Name:	1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide
Formula:	C20 H21 N3 O2 S
Formal charge:	0
Formula weight:	367.465 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide
OpenEye OEToolkits	1.7.6	1-ethyl-8-(4-ethylphenyl)-5-methyl-pyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S2(=O)c1cnn(c1c4c(N2C)ccc(c3ccc(cc3)CC)c4)CC
InChI	InChI	1.03	InChI=1S/C20H21N3O2S/c1-4-14-6-8-15(9-7-14)16-10-11-18-17(12-16)20-19(13-21-23(20)5-2)26(24,25)22(18)3/h6-13H,4-5H2,1-3H3
InChIKey	InChI	1.03	LWMFYSSKMYKGNI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCn1ncc2c1c3cc(ccc3N(C)[S]2(=O)=O)c4ccc(CC)cc4
SMILES	CACTVS	3.370	CCn1ncc2c1c3cc(ccc3N(C)[S]2(=O)=O)c4ccc(CC)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCc1ccc(cc1)c2ccc3c(c2)-c4c(cnn4CC)S(=O)(=O)N3C
SMILES	OpenEye OEToolkits	1.7.6	CCc1ccc(cc1)c2ccc3c(c2)-c4c(cnn4CC)S(=O)(=O)N3C

218500

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