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

73X

Summary

Name:	5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine
Formula:	C14 H16 Cl2 N6
Formal charge:	0
Formula weight:	339.223 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine
OpenEye OEToolkits	2.0.5	5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ncc(c(n1)N)N3CCN(c2cc(c(Cl)cc2)Cl)CC3)N
InChI	InChI	1.03	InChI=1S/C14H16Cl2N6/c15-10-2-1-9(7-11(10)16)21-3-5-22(6-4-21)12-8-19-14(18)20-13(12)17/h1-2,7-8H,3-6H2,(H4,17,18,19,20)
InChIKey	InChI	1.03	YYBKNWXCJMWHIP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncc(N2CCN(CC2)c3ccc(Cl)c(Cl)c3)c(N)n1
SMILES	CACTVS	3.385	Nc1ncc(N2CCN(CC2)c3ccc(Cl)c(Cl)c3)c(N)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	c1cc(c(cc1N2CCN(CC2)c3cnc(nc3N)N)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.5	c1cc(c(cc1N2CCN(CC2)c3cnc(nc3N)N)Cl)Cl

227344

數據於2024-11-13公開中

PDB statistics

PDBj update info

Contact PDBj

numon