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Summary Geometry Related PDB entries

FZ1

Summary

Name:	4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(pyridin-2-yl)quinazoline
Formula:	C24 H23 N5 O
Formal charge:	0
Formula weight:	397.472 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(pyridin-2-yl)quinazoline
OpenEye OEToolkits	1.7.6	4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-yl-quinazoline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(nc4c(c1N3CCN(c2ccc(OC)cc2)CC3)cccc4)c5ncccc5
InChI	InChI	1.03	InChI=1S/C24H23N5O/c1-30-19-11-9-18(10-12-19)28-14-16-29(17-15-28)24-20-6-2-3-7-21(20)26-23(27-24)22-8-4-5-13-25-22/h2-13H,14-17H2,1H3
InChIKey	InChI	1.03	BNLATJNUBANGFF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1ccc(cc1)N2CCN(CC2)c3nc(nc4ccccc34)c5ccccn5
SMILES	CACTVS	3.370	COc1ccc(cc1)N2CCN(CC2)c3nc(nc4ccccc34)c5ccccn5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1ccc(cc1)N2CCN(CC2)c3c4ccccc4nc(n3)c5ccccn5
SMILES	OpenEye OEToolkits	1.7.6	COc1ccc(cc1)N2CCN(CC2)c3c4ccccc4nc(n3)c5ccccn5

218500

数据于2024-04-17公开中

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