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

J3A

Summary

Name:	6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
Formula:	C21 H25 N7
Formal charge:	0
Formula weight:	375.47 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
OpenEye OEToolkits	2.0.6	6-(4-methylpiperazin-1-yl)-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-2-[(~{E})-2-phenylethenyl]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4c([C@H]=Cc1nc(cc(n1)Nc2nnc(c2)C)N3CCN(C)CC3)cccc4
InChI	InChI	1.03	InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+
InChIKey	InChI	1.03	BLQYVHBZHAISJM-CMDGGOBGSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(/C=C/c4ccccc4)n2
SMILES	CACTVS	3.385	CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(C=Cc4ccccc4)n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(n[nH]1)Nc2cc(nc(n2)/C=C/c3ccccc3)N4CCN(CC4)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(n[nH]1)Nc2cc(nc(n2)C=Cc3ccccc3)N4CCN(CC4)C

223532

건을2024-08-07부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon