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

A1AEI

Summary

Name:	4-methyl-N-[(2M)-2-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)pyrimidin-2-amine
Formula:	C13 H10 F3 N7
Formal charge:	0
Formula weight:	321.261 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-methyl-N-[(2M)-2-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)pyrimidin-2-amine
OpenEye OEToolkits	2.0.7	4-methyl-~{N}-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(C)nc(n1)Nc1ccccc1c1nnn[NH]1
InChI	InChI	1.06	InChI=1S/C13H10F3N7/c1-7-6-10(13(14,15)16)19-12(17-7)18-9-5-3-2-4-8(9)11-20-22-23-21-11/h2-6H,1H3,(H,17,18,19)(H,20,21,22,23)
InChIKey	InChI	1.06	XXKGCSWBGJTTJM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(nc(Nc2ccccc2c3[nH]nnn3)n1)C(F)(F)F
SMILES	CACTVS	3.385	Cc1cc(nc(Nc2ccccc2c3[nH]nnn3)n1)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(nc(n1)Nc2ccccc2c3[nH]nnn3)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc(n1)Nc2ccccc2c3[nH]nnn3)C(F)(F)F

220472

PDB entries from 2024-05-29

PDB statistics

PDBj update info

Contact PDBj

numon