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Summary Geometry Related PDB entries

A1ASY

Summary

Name:	N-(1H-indol-5-yl)-4-[4-(propan-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
Formula:	C23 H30 N6
Formal charge:	0
Formula weight:	390.525 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(1H-indol-5-yl)-4-[4-(propan-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
OpenEye OEToolkits	2.0.7	~{N}-(1~{H}-indol-5-yl)-4-(4-propan-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)N1CCN(CC1)c1nc(Nc2cc3cc[NH]c3cc2)nc2CCCCc12
InChI	InChI	1.06	InChI=1S/C23H30N6/c1-16(2)28-11-13-29(14-12-28)22-19-5-3-4-6-21(19)26-23(27-22)25-18-7-8-20-17(15-18)9-10-24-20/h7-10,15-16,24H,3-6,11-14H2,1-2H3,(H,25,26,27)
InChIKey	InChI	1.06	JEHYYKGFZHZHPC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)N1CCN(CC1)c2nc(Nc3ccc4[nH]ccc4c3)nc5CCCCc25
SMILES	CACTVS	3.385	CC(C)N1CCN(CC1)c2nc(Nc3ccc4[nH]ccc4c3)nc5CCCCc25
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)N1CCN(CC1)c2c3c(nc(n2)Nc4ccc5c(c4)cc[nH]5)CCCC3
SMILES	OpenEye OEToolkits	2.0.7	CC(C)N1CCN(CC1)c2c3c(nc(n2)Nc4ccc5c(c4)cc[nH]5)CCCC3

246704

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