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Summary Geometry Related PDB entries

OR8

Summary

Name:	2-CHLORO-N-[[4-(3,5-DIMETHYLISOXAZOL-4-YL)PHENYL]METHYL]-1,4-DIMETHYL-1H-PYRAZOLE-4-SULFONAMIDE
Formula:	C17 H19 Cl N4 O3 S
Formal charge:	0
Formula weight:	394.876 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-chloro-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)benzyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide
OpenEye OEToolkits	1.9.2	5-chloranyl-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1,3-dimethyl-pyrazole-4-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1n(nc(c1S(=O)(=O)NCc3ccc(c2c(onc2C)C)cc3)C)C
InChI	InChI	1.03	InChI=1S/C17H19ClN4O3S/c1-10-15(12(3)25-21-10)14-7-5-13(6-8-14)9-19-26(23,24)16-11(2)20-22(4)17(16)18/h5-8,19H,9H2,1-4H3
InChIKey	InChI	1.03	XNTNHEPWXKNVBH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(C)c(c1Cl)[S](=O)(=O)NCc2ccc(cc2)c3c(C)onc3C
SMILES	CACTVS	3.385	Cn1nc(C)c(c1Cl)[S](=O)(=O)NCc2ccc(cc2)c3c(C)onc3C
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(c(on1)C)c2ccc(cc2)CNS(=O)(=O)c3c(nn(c3Cl)C)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(c(on1)C)c2ccc(cc2)CNS(=O)(=O)c3c(nn(c3Cl)C)C

223532

数据于2024-08-07公开中

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