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Summary Geometry Related PDB entries

A1ASW

Summary

Name:	4-{[4-(4-methylpiperazin-1-yl)quinazolin-2-yl]amino}phenol
Formula:	C19 H21 N5 O
Formal charge:	0
Formula weight:	335.403 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{[4-(4-methylpiperazin-1-yl)quinazolin-2-yl]amino}phenol
OpenEye OEToolkits	2.0.7	4-[[4-(4-methylpiperazin-1-yl)quinazolin-2-yl]amino]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1CCN(CC1)c1nc(Nc2ccc(O)cc2)nc2ccccc12
InChI	InChI	1.06	InChI=1S/C19H21N5O/c1-23-10-12-24(13-11-23)18-16-4-2-3-5-17(16)21-19(22-18)20-14-6-8-15(25)9-7-14/h2-9,25H,10-13H2,1H3,(H,20,21,22)
InChIKey	InChI	1.06	VTHMRLOUPKJVSL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2nc(Nc3ccc(O)cc3)nc4ccccc24
SMILES	CACTVS	3.385	CN1CCN(CC1)c2nc(Nc3ccc(O)cc3)nc4ccccc24
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)c2c3ccccc3nc(n2)Nc4ccc(cc4)O
SMILES	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)c2c3ccccc3nc(n2)Nc4ccc(cc4)O

246704

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