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Summary Geometry Related PDB entries

1O5

Summary

Name:	5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-methylbenzenesulfonamide
Formula:	C20 H21 N5 O3 S
Formal charge:	0
Formula weight:	411.477 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-methylbenzenesulfonamide
OpenEye OEToolkits	1.7.6	5-[5-ethoxy-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-methyl-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N)c4c(ccc(c2nnc1cc(c(OCC)cc12)c3cn(nc3)C)c4)C
InChI	InChI	1.03	InChI=1S/C20H21N5O3S/c1-4-28-18-9-16-17(8-15(18)14-10-22-25(3)11-14)23-24-20(16)13-6-5-12(2)19(7-13)29(21,26)27/h5-11H,4H2,1-3H3,(H,23,24)(H2,21,26,27)
InChIKey	InChI	1.03	CITPEYUXGCJVRV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCOc1cc2c([nH]nc2c3ccc(C)c(c3)[S](N)(=O)=O)cc1c4cnn(C)c4
SMILES	CACTVS	3.370	CCOc1cc2c([nH]nc2c3ccc(C)c(c3)[S](N)(=O)=O)cc1c4cnn(C)c4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCOc1cc2c(cc1c3cnn(c3)C)[nH]nc2c4ccc(c(c4)S(=O)(=O)N)C
SMILES	OpenEye OEToolkits	1.7.6	CCOc1cc2c(cc1c3cnn(c3)C)[nH]nc2c4ccc(c(c4)S(=O)(=O)N)C

223532

PDB entries from 2024-08-07

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