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Summary Geometry Related PDB entries

UOS

Summary

Name:	1-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-2-[4-(propan-2-yl)phenyl]ethan-1-one
Formula:	C19 H23 Cl N4 O
Formal charge:	0
Formula weight:	358.865 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-2-[4-(propan-2-yl)phenyl]ethan-1-one
OpenEye OEToolkits	2.0.7	1-[4-(5-chloranylpyrazin-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cnc(cn1)N3CCN(C(Cc2ccc(cc2)C(C)C)=O)CC3)Cl
InChI	InChI	1.03	InChI=1S/C19H23ClN4O/c1-14(2)16-5-3-15(4-6-16)11-19(25)24-9-7-23(8-10-24)18-13-21-17(20)12-22-18/h3-6,12-14H,7-11H2,1-2H3
InChIKey	InChI	1.03	ZABUHCOUTMKPGC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1ccc(CC(=O)N2CCN(CC2)c3cnc(Cl)cn3)cc1
SMILES	CACTVS	3.385	CC(C)c1ccc(CC(=O)N2CCN(CC2)c3cnc(Cl)cn3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)c1ccc(cc1)CC(=O)N2CCN(CC2)c3cnc(cn3)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1ccc(cc1)CC(=O)N2CCN(CC2)c3cnc(cn3)Cl

222415

数据于2024-07-10公开中

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