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Summary Geometry Related PDB entries

A1CZQ

Summary

Name:	[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl](3,5,7-trimethyl-1H-indol-2-yl)methanone
Formula:	C21 H26 N6 O
Formal charge:	0
Formula weight:	378.471 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl](3,5,7-trimethyl-1H-indol-2-yl)methanone
OpenEye OEToolkits	3.1.0.0	[4-(2-azanyl-6-methyl-pyrimidin-4-yl)piperazin-1-yl]-(3,5,7-trimethyl-1~{H}-indol-2-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(c1[NH]c2c(C)cc(C)cc2c1C)N1CCN(CC1)c1cc(C)nc(N)n1
InChI	InChI	1.06	InChI=1S/C21H26N6O/c1-12-9-13(2)18-16(10-12)15(4)19(25-18)20(28)27-7-5-26(6-8-27)17-11-14(3)23-21(22)24-17/h9-11,25H,5-8H2,1-4H3,(H2,22,23,24)
InChIKey	InChI	1.06	ZAZHUFUDTYOTRD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)c2[nH]c(c(C)c2c1)C(=O)N3CCN(CC3)c4cc(C)nc(N)n4
SMILES	CACTVS	3.385	Cc1cc(C)c2[nH]c(c(C)c2c1)C(=O)N3CCN(CC3)c4cc(C)nc(N)n4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(c2c(c1)c(c([nH]2)C(=O)N3CCN(CC3)c4cc(nc(n4)N)C)C)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(c2c(c1)c(c([nH]2)C(=O)N3CCN(CC3)c4cc(nc(n4)N)C)C)C

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PDB entries from 2026-01-28

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