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

5ML

Summary

Name:	3-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-yl-phenyl]benzamide
Formula:	C28 H28 N4 O
Formal charge:	0
Formula weight:	436.548 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.4	3-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-yl-phenyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C28H28N4O/c1-20-6-5-8-23(16-20)28(33)30-26-18-21(10-11-27(26)32-14-12-31(2)13-15-32)24-17-22-7-3-4-9-25(22)29-19-24/h3-11,16-19H,12-15H2,1-2H3,(H,30,33)
InChIKey	InChI	1.03	SGTMEYAZQRHDJV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4cnc5ccccc5c4
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4cnc5ccccc5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4cc5ccccc5nc4
SMILES	OpenEye OEToolkits	2.0.4	Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4cc5ccccc5nc4

222415

数据于2024-07-10公开中

PDB statistics

PDBj update info

Contact PDBj

numon