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Summary Geometry Related PDB entries

A1AZ1

Summary

Name:	2-methyl-5-(4-methylpiperazin-1-yl)-N-{1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]cyclopropyl}benzamide
Formula:	C29 H32 N6 O
Formal charge:	0
Formula weight:	480.604 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-methyl-5-(4-methylpiperazin-1-yl)-N-{1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]cyclopropyl}benzamide
OpenEye OEToolkits	2.0.7	2-methyl-5-(4-methylpiperazin-1-yl)-~{N}-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1cc(cn1)c1nc2ccccc2c(c1)C1(NC(=O)c2cc(ccc2C)N2CCN(C)CC2)CC1
InChI	InChI	1.06	InChI=1S/C29H32N6O/c1-20-8-9-22(35-14-12-33(2)13-15-35)16-24(20)28(36)32-29(10-11-29)25-17-27(21-18-30-34(3)19-21)31-26-7-5-4-6-23(25)26/h4-9,16-19H,10-15H2,1-3H3,(H,32,36)
InChIKey	InChI	1.06	MMVYUHFDLZLNDJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc(C)c(c2)C(=O)NC3(CC3)c4cc(nc5ccccc45)c6cnn(C)c6
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(C)c(c2)C(=O)NC3(CC3)c4cc(nc5ccccc45)c6cnn(C)c6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C(=O)NC2(CC2)c3cc(nc4c3cccc4)c5cnn(c5)C)N6CCN(CC6)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C(=O)NC2(CC2)c3cc(nc4c3cccc4)c5cnn(c5)C)N6CCN(CC6)C

225681

건을2024-10-02부터공개중

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