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

501

Summary

Name:	N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE
Formula:	C17 H21 Cl N6
Formal charge:	0
Formula weight:	344.842 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N~7~-butyl-N~2~-(5-chloro-2-methylphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
OpenEye OEToolkits	1.5.0	N'-butyl-N-(5-chloro-2-methyl-phenyl)-5-methyl-[1,2,4]triazolo[5,1-b]pyrimidine-2,7-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cc(c(cc1)C)Nc2nc3nc(cc(n3n2)NCCCC)C
SMILES_CANONICAL	CACTVS	3.341	CCCCNc1cc(C)nc2nc(Nc3cc(Cl)ccc3C)nn12
SMILES	CACTVS	3.341	CCCCNc1cc(C)nc2nc(Nc3cc(Cl)ccc3C)nn12
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCCNc1cc(nc2n1nc(n2)Nc3cc(ccc3C)Cl)C
SMILES	OpenEye OEToolkits	1.5.0	CCCCNc1cc(nc2n1nc(n2)Nc3cc(ccc3C)Cl)C
InChI	InChI	1.03	InChI=1S/C17H21ClN6/c1-4-5-8-19-15-9-12(3)20-17-22-16(23-24(15)17)21-14-10-13(18)7-6-11(14)2/h6-7,9-10,19H,4-5,8H2,1-3H3,(H,21,23)
InChIKey	InChI	1.03	ZTYBIJUAAWLJNU-UHFFFAOYSA-N

221716

PDB entries from 2024-06-26

PDB statistics

PDBj update info

Contact PDBj

numon