English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

TTJ

Summary

Name:	(2R)-N-[3-(3,5-dimethylphenyl)-1H-pyrazol-5-yl]-1,4-dioxane-2-carboxamide
Formula:	C16 H19 N3 O3
Formal charge:	0
Formula weight:	301.34 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-N-[3-(3,5-dimethylphenyl)-1H-pyrazol-5-yl]-1,4-dioxane-2-carboxamide
OpenEye OEToolkits	1.9.2	(2R)-N-[3-(3,5-dimethylphenyl)-1H-pyrazol-5-yl]-1,4-dioxane-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1OCCOC1C(=O)Nc2cc(nn2)c3cc(C)cc(c3)C
InChI	InChI	1.03	InChI=1S/C16H19N3O3/c1-10-5-11(2)7-12(6-10)13-8-15(19-18-13)17-16(20)14-9-21-3-4-22-14/h5-8,14H,3-4,9H2,1-2H3,(H2,17,18,19,20)/t14-/m1/s1
InChIKey	InChI	1.03	IFBWFTQSSMRHQI-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)cc(c1)c2cc([nH]n2)NC(=O)[C@H]3COCCO3
SMILES	CACTVS	3.385	Cc1cc(C)cc(c1)c2cc([nH]n2)NC(=O)[CH]3COCCO3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(cc(c1)c2cc([nH]n2)NC(=O)[C@H]3COCCO3)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(cc(c1)c2cc([nH]n2)NC(=O)C3COCCO3)C

224931

數據於2024-09-11公開中

PDB statistics

PDBj update info

Contact PDBj

numon