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Summary Geometry Related PDB entries

1K3

Summary

Name:	5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine
Formula:	C24 H26 N6 O
Formal charge:	0
Formula weight:	414.503 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine
OpenEye OEToolkits	1.7.6	5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2c5cccc(c1ccc(OC)cc1)n5nc2Nc4ccc(N3CCN(C)CC3)cc4
InChI	InChI	1.03	InChI=1S/C24H26N6O/c1-28-14-16-29(17-15-28)20-10-8-19(9-11-20)25-24-26-23-5-3-4-22(30(23)27-24)18-6-12-21(31-2)13-7-18/h3-13H,14-17H2,1-2H3,(H,25,27)
InChIKey	InChI	1.03	DPVQBIWIVWTDRV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1ccc(cc1)c2cccc3nc(Nc4ccc(cc4)N5CCN(C)CC5)nn23
SMILES	CACTVS	3.370	COc1ccc(cc1)c2cccc3nc(Nc4ccc(cc4)N5CCN(C)CC5)nn23
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)c2ccc(cc2)Nc3nc4cccc(n4n3)c5ccc(cc5)OC
SMILES	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)c2ccc(cc2)Nc3nc4cccc(n4n3)c5ccc(cc5)OC

222624

PDB entries from 2024-07-17

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